REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2gyy_1_A DATA FIRST_RESID 2 DATA SEQUENCE GYTVAVVGAT GAVGAQMIKM LEESTLPIDK IRYLASXXXX GKSLKFKDQD DATA SEQUENCE ITIEETTETA FEGVDIALFS AGSSTSAKYA PYAVKAGVVV VDNTSYFRQN DATA SEQUENCE PDVPLVVPEV NAHALDAHNG IIACPNCSTI QMMVALEPVR QKWGLDRIIV DATA SEQUENCE STYQAVSGAG MGAILETQRE LREVLNDGVK PCDLHAEILP SGGDKKHYPI DATA SEQUENCE AFNALPQIDV FTDNDYTYEE MKMTKETKKI MEDDSIAVSA TCVRIPVLSA DATA SEQUENCE HSESVYIETK EVAPIEEVKA AIAAFPGAVL EDDVAHQIYP QAINAVGSRD DATA SEQUENCE TFVGRIRKDL DAEKGIHMWV VSDNLLKGAA WNSVQIAETL HERGLVRPTA DATA SEQUENCE ELKFEL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 2 G C 0.000 174.702 174.900 -0.330 0.000 0.946 2 G CA 0.000 44.908 45.100 -0.321 0.000 0.502 3 Y N -0.125 120.169 120.300 -0.010 0.000 2.457 3 Y HA 0.637 5.186 4.550 -0.002 0.000 0.333 3 Y C 0.892 176.776 175.900 -0.027 0.000 1.119 3 Y CA -0.611 57.485 58.100 -0.006 0.000 1.143 3 Y CB 2.145 40.603 38.460 -0.005 0.000 1.230 3 Y HN 0.359 nan 8.280 nan 0.000 0.469 4 T N 3.121 117.774 114.554 0.164 0.000 2.749 4 T HA 0.480 4.829 4.350 -0.002 0.000 0.295 4 T C -0.536 174.194 174.700 0.051 0.000 0.936 4 T CA -0.435 61.701 62.100 0.060 0.000 1.060 4 T CB 0.047 68.939 68.868 0.039 0.000 0.904 4 T HN 0.297 nan 8.240 nan 0.000 0.500 5 V N 2.655 122.560 119.914 -0.016 0.000 2.555 5 V HA 0.810 4.929 4.120 -0.002 0.000 0.302 5 V C 0.052 176.113 176.094 -0.054 0.000 1.038 5 V CA -1.040 61.242 62.300 -0.029 0.000 0.887 5 V CB 1.689 33.482 31.823 -0.050 0.000 0.991 5 V HN 1.025 nan 8.190 nan 0.000 0.434 6 A N 3.936 126.756 122.820 0.000 0.000 2.350 6 A HA 0.864 5.183 4.320 -0.002 0.000 0.324 6 A C -0.872 176.729 177.584 0.028 0.000 1.118 6 A CA -0.583 51.453 52.037 -0.002 0.000 0.783 6 A CB 1.695 20.696 19.000 0.002 0.000 1.236 6 A HN 0.668 nan 8.150 nan 0.000 0.457 7 V N 2.974 122.920 119.914 0.054 0.000 2.347 7 V HA 0.337 4.456 4.120 -0.002 0.000 0.280 7 V C -0.266 175.774 176.094 -0.090 0.000 1.021 7 V CA -0.461 61.849 62.300 0.016 0.000 0.847 7 V CB 1.246 33.098 31.823 0.048 0.000 0.990 7 V HN 0.607 nan 8.190 nan 0.000 0.444 8 V N 4.007 123.791 119.914 -0.215 0.000 2.364 8 V HA 0.722 4.841 4.120 -0.002 0.000 0.272 8 V C 0.986 176.929 176.094 -0.252 0.000 1.036 8 V CA 0.432 62.507 62.300 -0.374 0.000 0.880 8 V CB 0.725 31.979 31.823 -0.950 0.000 0.991 8 V HN 1.206 nan 8.190 nan 0.000 0.460 9 G N 4.163 112.855 108.800 -0.180 0.000 2.255 9 G HA2 -0.064 3.895 3.960 -0.002 0.000 0.239 9 G HA3 -0.064 3.895 3.960 -0.002 0.000 0.239 9 G C 0.710 175.535 174.900 -0.124 0.000 1.083 9 G CA 0.255 45.288 45.100 -0.111 0.000 0.826 9 G HN 1.286 nan 8.290 nan 0.000 0.493 10 A N -0.346 122.371 122.820 -0.172 0.000 2.066 10 A HA 0.245 4.564 4.320 -0.002 0.000 0.218 10 A C 2.469 179.907 177.584 -0.243 0.000 1.157 10 A CA 2.512 54.378 52.037 -0.285 0.000 0.670 10 A CB -0.409 18.318 19.000 -0.455 0.000 0.804 10 A HN 1.620 nan 8.150 nan 0.000 0.453 11 T N -2.803 111.661 114.554 -0.150 0.000 3.100 11 T HA 0.333 4.682 4.350 -0.002 0.000 0.253 11 T C 1.112 175.767 174.700 -0.075 0.000 1.118 11 T CA 0.368 62.405 62.100 -0.106 0.000 1.058 11 T CB -0.373 68.451 68.868 -0.072 0.000 0.953 11 T HN 0.420 nan 8.240 nan 0.000 0.515 12 G N 0.437 109.197 108.800 -0.068 0.000 2.732 12 G HA2 0.418 4.377 3.960 -0.002 0.000 0.244 12 G HA3 0.418 4.377 3.960 -0.002 0.000 0.244 12 G C 1.198 176.076 174.900 -0.037 0.000 1.226 12 G CA -0.237 44.839 45.100 -0.041 0.000 0.860 12 G HN 0.402 nan 8.290 nan 0.000 0.583 13 A N -0.311 122.497 122.820 -0.021 0.000 2.015 13 A HA 0.060 4.379 4.320 -0.002 0.000 0.219 13 A C 2.472 180.051 177.584 -0.008 0.000 1.163 13 A CA 1.687 53.716 52.037 -0.013 0.000 0.646 13 A CB -0.329 18.668 19.000 -0.005 0.000 0.806 13 A HN 0.538 nan 8.150 nan 0.000 0.448 14 V N -0.095 119.816 119.914 -0.005 0.000 2.307 14 V HA -0.153 3.966 4.120 -0.002 0.000 0.245 14 V C 2.819 178.909 176.094 -0.006 0.000 1.045 14 V CA 1.882 64.185 62.300 0.005 0.000 1.024 14 V CB -1.562 30.270 31.823 0.015 0.000 0.651 14 V HN 0.555 nan 8.190 nan 0.000 0.449 15 G N -0.281 108.498 108.800 -0.034 0.000 2.422 15 G HA2 -0.191 3.768 3.960 -0.002 0.000 0.218 15 G HA3 -0.191 3.768 3.960 -0.002 0.000 0.218 15 G C 1.755 176.609 174.900 -0.078 0.000 1.146 15 G CA 1.080 46.136 45.100 -0.073 0.000 0.769 15 G HN 0.610 nan 8.290 nan 0.000 0.547 16 A N 0.067 122.851 122.820 -0.060 0.000 1.902 16 A HA -0.078 4.241 4.320 -0.002 0.000 0.217 16 A C 2.408 179.988 177.584 -0.006 0.000 1.181 16 A CA 1.906 53.917 52.037 -0.043 0.000 0.623 16 A CB -0.327 18.655 19.000 -0.031 0.000 0.818 16 A HN 0.310 nan 8.150 nan 0.000 0.443 17 Q N -1.466 118.338 119.800 0.008 0.000 2.119 17 Q HA -0.135 4.204 4.340 -0.002 0.000 0.201 17 Q C 2.002 178.038 176.000 0.060 0.000 0.972 17 Q CA 1.635 57.458 55.803 0.034 0.000 0.847 17 Q CB -0.503 28.258 28.738 0.038 0.000 0.903 17 Q HN 0.681 nan 8.270 nan 0.000 0.433 18 M N 0.353 119.984 119.600 0.051 0.000 2.086 18 M HA -0.099 4.380 4.480 -0.002 0.000 0.261 18 M C 1.911 178.275 176.300 0.107 0.000 1.067 18 M CA 1.333 56.678 55.300 0.076 0.000 1.116 18 M CB -0.330 32.298 32.600 0.046 0.000 1.348 18 M HN 0.122 nan 8.290 nan 0.000 0.407 19 I N -0.530 120.088 120.570 0.079 0.000 2.208 19 I HA -0.352 3.817 4.170 -0.002 0.000 0.245 19 I C 2.420 178.635 176.117 0.163 0.000 1.097 19 I CA 1.520 62.918 61.300 0.163 0.000 1.363 19 I CB -0.556 37.494 38.000 0.083 0.000 1.051 19 I HN 0.351 nan 8.210 nan 0.000 0.413 20 K N 0.569 121.021 120.400 0.088 0.000 2.026 20 K HA -0.207 4.112 4.320 -0.002 0.000 0.208 20 K C 2.250 178.893 176.600 0.072 0.000 1.048 20 K CA 1.475 57.794 56.287 0.053 0.000 0.929 20 K CB 0.044 32.561 32.500 0.029 0.000 0.713 20 K HN 0.112 nan 8.250 nan 0.000 0.439 21 M N 0.742 120.413 119.600 0.117 0.000 2.175 21 M HA -0.120 4.359 4.480 -0.002 0.000 0.264 21 M C 2.176 178.596 176.300 0.200 0.000 1.063 21 M CA 1.223 56.623 55.300 0.167 0.000 1.119 21 M CB -0.688 32.069 32.600 0.261 0.000 1.377 21 M HN 0.276 nan 8.290 nan 0.000 0.415 22 L N -0.285 121.073 121.223 0.225 0.000 2.093 22 L HA -0.201 4.138 4.340 -0.002 0.000 0.208 22 L C 2.179 179.228 176.870 0.297 0.000 1.085 22 L CA 1.332 56.348 54.840 0.293 0.000 0.755 22 L CB -0.331 41.958 42.059 0.383 0.000 0.904 22 L HN 0.368 nan 8.230 nan 0.000 0.435 23 E N -0.238 120.059 120.200 0.162 0.000 2.204 23 E HA -0.221 4.128 4.350 -0.002 0.000 0.195 23 E C 1.442 178.007 176.600 -0.058 0.000 0.990 23 E CA 0.999 57.314 56.400 -0.140 0.000 0.821 23 E CB 0.126 29.672 29.700 -0.256 0.000 0.750 23 E HN 0.555 nan 8.360 nan 0.000 0.477 24 E N 0.276 120.485 120.200 0.015 0.000 2.474 24 E HA 0.078 4.427 4.350 -0.002 0.000 0.195 24 E C 0.286 176.915 176.600 0.048 0.000 1.039 24 E CA -0.261 56.140 56.400 0.001 0.000 0.881 24 E CB 0.716 30.397 29.700 -0.031 0.000 0.970 24 E HN -0.093 nan 8.360 nan 0.000 0.486 25 S N 0.795 116.564 115.700 0.115 0.000 2.585 25 S HA 0.027 4.496 4.470 -0.002 0.000 0.273 25 S C 1.401 176.066 174.600 0.109 0.000 1.339 25 S CA -0.042 58.251 58.200 0.155 0.000 1.028 25 S CB 0.960 64.276 63.200 0.194 0.000 0.906 25 S HN 0.290 nan 8.310 nan 0.000 0.528 26 T N 2.280 116.898 114.554 0.106 0.000 3.129 26 T HA 0.154 4.503 4.350 -0.002 0.000 0.251 26 T C 0.618 175.340 174.700 0.036 0.000 1.117 26 T CA -0.244 61.897 62.100 0.069 0.000 1.034 26 T CB -0.288 68.625 68.868 0.075 0.000 0.968 26 T HN 0.359 nan 8.240 nan 0.000 0.526 27 L N 4.415 125.668 121.223 0.049 0.000 2.559 27 L HA 0.249 4.588 4.340 -0.002 0.000 0.274 27 L C -2.101 174.772 176.870 0.006 0.000 1.205 27 L CA -1.699 53.140 54.840 -0.002 0.000 0.907 27 L CB 0.069 42.169 42.059 0.067 0.000 1.153 27 L HN 0.051 nan 8.230 nan 0.000 0.490 28 P HA 0.184 nan 4.420 nan 0.000 0.274 28 P C -0.825 176.473 177.300 -0.005 0.000 1.291 28 P CA 0.202 63.264 63.100 -0.064 0.000 0.815 28 P CB 0.115 31.717 31.700 -0.163 0.000 0.897 29 I N 3.388 123.986 120.570 0.045 0.000 2.355 29 I HA 0.190 4.359 4.170 -0.002 0.000 0.288 29 I C 0.829 176.959 176.117 0.021 0.000 0.999 29 I CA -0.355 60.978 61.300 0.056 0.000 1.163 29 I CB 1.648 39.689 38.000 0.069 0.000 1.316 29 I HN 0.115 nan 8.210 nan 0.000 0.454 30 D N 4.030 124.428 120.400 -0.005 0.000 2.301 30 D HA 0.053 4.692 4.640 -0.002 0.000 0.206 30 D C 0.463 176.745 176.300 -0.029 0.000 0.979 30 D CA 1.102 55.092 54.000 -0.016 0.000 0.874 30 D CB 0.461 41.244 40.800 -0.028 0.000 0.968 30 D HN 0.361 nan 8.370 nan 0.000 0.510 31 K N 0.038 120.407 120.400 -0.053 0.000 2.525 31 K HA 0.457 4.776 4.320 -0.002 0.000 0.254 31 K C -1.916 174.576 176.600 -0.181 0.000 0.934 31 K CA -0.684 55.544 56.287 -0.098 0.000 0.802 31 K CB 2.133 34.592 32.500 -0.069 0.000 1.295 31 K HN -0.175 nan 8.250 nan 0.000 0.433 32 I N 2.693 123.088 120.570 -0.292 0.000 2.509 32 I HA 0.511 4.680 4.170 -0.002 0.000 0.293 32 I C -1.323 174.556 176.117 -0.396 0.000 1.020 32 I CA -0.339 60.693 61.300 -0.447 0.000 1.088 32 I CB 1.498 38.968 38.000 -0.883 0.000 1.267 32 I HN 0.616 nan 8.210 nan 0.000 0.430 33 R N 5.929 126.237 120.500 -0.319 0.000 2.628 33 R HA 0.502 4.841 4.340 -0.002 0.000 0.288 33 R C -1.804 174.430 176.300 -0.111 0.000 0.980 33 R CA -0.818 55.130 56.100 -0.254 0.000 0.891 33 R CB 1.846 32.043 30.300 -0.171 0.000 1.188 33 R HN 0.386 nan 8.270 nan 0.000 0.450 34 Y N 2.451 122.667 120.300 -0.141 0.000 2.335 34 Y HA 0.431 4.980 4.550 -0.002 0.000 0.338 34 Y C -0.431 175.371 175.900 -0.163 0.000 0.977 34 Y CA -1.225 56.797 58.100 -0.131 0.000 1.114 34 Y CB 1.315 39.724 38.460 -0.085 0.000 1.182 34 Y HN 0.288 nan 8.280 nan 0.000 0.463 35 L N 2.716 123.913 121.223 -0.042 0.000 2.346 35 L HA 0.919 5.258 4.340 -0.002 0.000 0.276 35 L C 0.040 176.818 176.870 -0.154 0.000 1.006 35 L CA -0.489 54.253 54.840 -0.164 0.000 0.817 35 L CB 1.673 43.548 42.059 -0.306 0.000 1.272 35 L HN 0.788 nan 8.230 nan 0.000 0.421 36 A N 0.853 123.586 122.820 -0.145 0.000 3.201 36 A HA 0.794 5.113 4.320 -0.002 0.000 0.303 36 A C -0.366 177.153 177.584 -0.109 0.000 1.173 36 A CA 0.193 52.160 52.037 -0.117 0.000 0.621 36 A CB 0.471 19.419 19.000 -0.087 0.000 1.468 36 A HN 0.649 nan 8.150 nan 0.000 0.632 43 K N 0.931 121.329 120.400 -0.003 0.000 2.143 43 K HA 0.567 4.886 4.320 -0.002 0.000 0.239 43 K C -0.381 176.234 176.600 0.024 0.000 1.048 43 K CA 0.314 56.605 56.287 0.007 0.000 0.867 43 K CB 0.770 33.272 32.500 0.003 0.000 1.088 43 K HN 0.095 nan 8.250 nan 0.000 0.510 44 S N 0.774 116.495 115.700 0.035 0.000 2.538 44 S HA 0.582 5.051 4.470 -0.002 0.000 0.288 44 S C -1.456 173.196 174.600 0.087 0.000 1.108 44 S CA -0.849 57.387 58.200 0.060 0.000 0.971 44 S CB 0.452 63.676 63.200 0.039 0.000 1.041 44 S HN 0.445 nan 8.310 nan 0.000 0.483 45 L N 3.431 124.754 121.223 0.166 0.000 2.388 45 L HA 0.597 4.936 4.340 -0.002 0.000 0.264 45 L C -0.360 176.685 176.870 0.292 0.000 0.998 45 L CA -1.161 53.800 54.840 0.200 0.000 0.817 45 L CB 1.879 44.041 42.059 0.172 0.000 1.338 45 L HN 0.437 nan 8.230 nan 0.000 0.414 46 K N 1.556 122.089 120.400 0.221 0.000 2.326 46 K HA 0.275 4.594 4.320 -0.002 0.000 0.275 46 K C -1.041 175.774 176.600 0.358 0.000 1.018 46 K CA 0.018 56.427 56.287 0.203 0.000 0.962 46 K CB 0.925 33.484 32.500 0.098 0.000 0.953 46 K HN 0.296 nan 8.250 nan 0.000 0.475 47 F N 3.685 123.697 119.950 0.103 0.000 2.445 47 F HA 0.187 4.713 4.527 -0.002 0.000 0.348 47 F C 0.591 176.412 175.800 0.034 0.000 1.125 47 F CA -0.296 57.756 58.000 0.087 0.000 0.983 47 F CB 0.493 39.485 39.000 -0.014 0.000 1.198 47 F HN 0.648 nan 8.300 nan 0.000 0.436 48 K N 1.899 121.994 120.400 -0.509 0.000 1.699 48 K HA -0.306 4.013 4.320 -0.002 0.000 0.127 48 K C 0.647 177.174 176.600 -0.121 0.000 1.157 48 K CA 2.032 58.117 56.287 -0.338 0.000 0.341 48 K CB -0.892 31.374 32.500 -0.390 0.000 0.645 48 K HN 0.754 nan 8.250 nan 0.000 0.848 49 D N 2.248 122.606 120.400 -0.071 0.000 2.340 49 D HA -0.031 4.608 4.640 -0.002 0.000 0.220 49 D C 0.055 176.358 176.300 0.004 0.000 1.039 49 D CA 0.804 54.788 54.000 -0.026 0.000 0.866 49 D CB 0.025 40.812 40.800 -0.022 0.000 0.913 49 D HN 0.368 nan 8.370 nan 0.000 0.523 50 Q N 0.450 120.267 119.800 0.030 0.000 2.274 50 Q HA 0.309 4.648 4.340 -0.002 0.000 0.260 50 Q C -0.927 175.104 176.000 0.053 0.000 0.974 50 Q CA -0.811 55.017 55.803 0.043 0.000 0.876 50 Q CB 1.760 30.535 28.738 0.061 0.000 1.297 50 Q HN -0.001 nan 8.270 nan 0.000 0.446 51 D N 2.268 122.687 120.400 0.032 0.000 2.316 51 D HA 0.208 4.847 4.640 -0.002 0.000 0.245 51 D C -0.416 175.888 176.300 0.007 0.000 1.171 51 D CA -0.026 53.995 54.000 0.036 0.000 0.856 51 D CB 0.884 41.699 40.800 0.024 0.000 1.090 51 D HN 0.272 nan 8.370 nan 0.000 0.476 52 I N 2.114 122.686 120.570 0.004 0.000 2.336 52 I HA 0.108 4.277 4.170 -0.002 0.000 0.292 52 I C 0.870 176.979 176.117 -0.012 0.000 0.991 52 I CA -0.527 60.714 61.300 -0.099 0.000 1.227 52 I CB 0.949 38.695 38.000 -0.423 0.000 1.366 52 I HN 0.040 nan 8.210 nan 0.000 0.466 53 T N 7.313 121.844 114.554 -0.038 0.000 2.779 53 T HA 0.397 4.746 4.350 -0.002 0.000 0.296 53 T C 0.676 175.377 174.700 0.001 0.000 0.938 53 T CA -0.183 61.911 62.100 -0.010 0.000 1.119 53 T CB 0.145 68.995 68.868 -0.029 0.000 0.891 53 T HN 0.239 nan 8.240 nan 0.000 0.526 54 I N 3.845 124.439 120.570 0.040 0.000 2.556 54 I HA 0.118 4.287 4.170 -0.002 0.000 0.284 54 I C 0.900 177.002 176.117 -0.025 0.000 1.114 54 I CA 0.165 61.488 61.300 0.038 0.000 1.418 54 I CB 0.451 38.472 38.000 0.035 0.000 1.394 54 I HN 0.608 nan 8.210 nan 0.000 0.552 55 E N 4.901 125.066 120.200 -0.058 0.000 2.235 55 E HA 0.324 4.673 4.350 -0.002 0.000 0.265 55 E C -0.771 175.752 176.600 -0.130 0.000 0.940 55 E CA -0.920 55.420 56.400 -0.099 0.000 0.819 55 E CB 1.522 31.143 29.700 -0.132 0.000 1.206 55 E HN 0.488 nan 8.360 nan 0.000 0.409 56 E N 0.936 121.054 120.200 -0.138 0.000 2.316 56 E HA 0.068 4.417 4.350 -0.002 0.000 0.275 56 E C -0.792 175.656 176.600 -0.253 0.000 1.029 56 E CA -0.219 56.084 56.400 -0.161 0.000 0.871 56 E CB 0.738 30.363 29.700 -0.124 0.000 1.022 56 E HN 0.316 nan 8.360 nan 0.000 0.418 57 T N 3.939 118.304 114.554 -0.314 0.000 2.817 57 T HA 0.142 4.491 4.350 -0.002 0.000 0.295 57 T C 0.119 174.460 174.700 -0.597 0.000 0.958 57 T CA 0.077 61.875 62.100 -0.503 0.000 1.157 57 T CB 0.392 68.938 68.868 -0.536 0.000 0.898 57 T HN 0.596 nan 8.240 nan 0.000 0.536 58 T N 0.146 114.394 114.554 -0.510 0.000 2.778 58 T HA 0.438 4.787 4.350 -0.002 0.000 0.293 58 T C 0.765 175.445 174.700 -0.033 0.000 1.144 58 T CA -0.995 60.931 62.100 -0.289 0.000 1.010 58 T CB 1.367 70.150 68.868 -0.143 0.000 1.325 58 T HN 0.263 nan 8.240 nan 0.000 0.515 59 E N 0.630 120.868 120.200 0.064 0.000 2.204 59 E HA 0.001 4.350 4.350 -0.002 0.000 0.195 59 E C 1.685 178.347 176.600 0.104 0.000 0.990 59 E CA 1.688 58.058 56.400 -0.050 0.000 0.821 59 E CB -0.253 29.133 29.700 -0.525 0.000 0.750 59 E HN 0.847 nan 8.360 nan 0.000 0.477 60 T N -3.127 111.456 114.554 0.048 0.000 3.092 60 T HA 0.467 4.816 4.350 -0.002 0.000 0.258 60 T C 1.339 176.040 174.700 0.003 0.000 1.031 60 T CA 0.112 62.246 62.100 0.057 0.000 0.925 60 T CB 0.673 69.548 68.868 0.012 0.000 1.036 60 T HN 0.106 nan 8.240 nan 0.000 0.544 61 A N 0.282 123.040 122.820 -0.104 0.000 2.278 61 A HA 0.529 4.848 4.320 -0.002 0.000 0.212 61 A C 0.834 178.140 177.584 -0.463 0.000 1.213 61 A CA -0.184 51.650 52.037 -0.338 0.000 0.840 61 A CB -0.774 17.906 19.000 -0.533 0.000 0.866 61 A HN 0.538 nan 8.150 nan 0.000 0.489 62 F N -0.429 119.528 119.950 0.011 0.000 2.661 62 F HA 0.284 4.811 4.527 -0.001 0.000 0.306 62 F C 0.554 176.374 175.800 0.034 0.000 1.094 62 F CA -0.520 57.499 58.000 0.031 0.000 1.254 62 F CB 0.336 39.386 39.000 0.083 0.000 1.040 62 F HN 0.025 nan 8.300 nan 0.000 0.562 63 E N 0.403 120.685 120.200 0.138 0.000 2.417 63 E HA 0.356 4.705 4.350 -0.002 0.000 0.261 63 E C 1.202 177.845 176.600 0.070 0.000 1.000 63 E CA 0.928 57.388 56.400 0.100 0.000 0.919 63 E CB 0.369 30.106 29.700 0.062 0.000 0.955 63 E HN 0.418 nan 8.360 nan 0.000 0.455 64 G N 2.337 111.183 108.800 0.077 0.000 2.184 64 G HA2 -0.261 3.698 3.960 -0.002 0.000 0.264 64 G HA3 -0.261 3.698 3.960 -0.002 0.000 0.264 64 G C 0.131 175.074 174.900 0.071 0.000 0.975 64 G CA 0.232 45.369 45.100 0.061 0.000 0.642 64 G HN 0.458 nan 8.290 nan 0.000 0.536 65 V N 1.371 121.344 119.914 0.099 0.000 2.498 65 V HA 0.305 4.424 4.120 -0.002 0.000 0.279 65 V C 1.068 177.225 176.094 0.105 0.000 1.048 65 V CA 0.205 62.569 62.300 0.108 0.000 0.967 65 V CB 1.553 33.479 31.823 0.173 0.000 0.988 65 V HN 0.285 nan 8.190 nan 0.000 0.473 66 D N 3.579 124.033 120.400 0.090 0.000 2.259 66 D HA 0.202 4.841 4.640 -0.002 0.000 0.216 66 D C 0.324 176.605 176.300 -0.031 0.000 0.961 66 D CA 1.199 55.234 54.000 0.060 0.000 0.878 66 D CB 0.874 41.760 40.800 0.144 0.000 1.009 66 D HN 0.389 nan 8.370 nan 0.000 0.490 67 I N 0.459 121.004 120.570 -0.042 0.000 2.582 67 I HA 0.430 4.599 4.170 -0.002 0.000 0.292 67 I C -0.987 175.147 176.117 0.028 0.000 1.066 67 I CA -0.896 60.363 61.300 -0.069 0.000 1.053 67 I CB 2.489 40.386 38.000 -0.173 0.000 1.241 67 I HN -0.204 nan 8.210 nan 0.000 0.421 68 A N 7.359 130.224 122.820 0.076 0.000 2.319 68 A HA 0.789 5.108 4.320 -0.002 0.000 0.310 68 A C -0.940 176.767 177.584 0.205 0.000 1.152 68 A CA -0.447 51.700 52.037 0.184 0.000 0.783 68 A CB 0.747 19.962 19.000 0.358 0.000 1.184 68 A HN 0.681 nan 8.150 nan 0.000 0.474 69 L N 3.065 124.380 121.223 0.153 0.000 2.255 69 L HA 0.412 4.751 4.340 -0.002 0.000 0.289 69 L C -0.907 176.085 176.870 0.203 0.000 1.046 69 L CA -0.358 54.578 54.840 0.160 0.000 0.816 69 L CB 0.354 42.464 42.059 0.084 0.000 1.197 69 L HN 0.596 nan 8.230 nan 0.000 0.427 70 F N 1.564 121.532 119.950 0.029 0.000 2.399 70 F HA 0.210 4.736 4.527 -0.001 0.000 0.342 70 F C 1.185 177.006 175.800 0.035 0.000 1.106 70 F CA -0.164 57.865 58.000 0.049 0.000 1.196 70 F CB 1.543 40.578 39.000 0.057 0.000 1.163 70 F HN 0.512 nan 8.300 nan 0.000 0.547 71 S N 0.413 116.192 115.700 0.133 0.000 3.093 71 S HA 0.685 5.154 4.470 -0.002 0.000 0.251 71 S C -0.101 174.535 174.600 0.060 0.000 0.905 71 S CA -0.049 58.200 58.200 0.081 0.000 1.124 71 S CB -0.348 62.869 63.200 0.028 0.000 1.124 71 S HN 0.654 nan 8.310 nan 0.000 0.574 72 A N 1.481 124.360 122.820 0.099 0.000 3.847 72 A HA 1.009 5.328 4.320 -0.002 0.000 0.152 72 A C 0.721 178.361 177.584 0.093 0.000 1.527 72 A CA -0.316 51.767 52.037 0.077 0.000 1.022 72 A CB -0.379 18.666 19.000 0.075 0.000 1.715 72 A HN 0.791 nan 8.150 nan 0.000 0.650 73 G N -1.987 106.865 108.800 0.087 0.000 2.601 73 G HA2 0.454 4.413 3.960 -0.002 0.000 0.317 73 G HA3 0.454 4.413 3.960 -0.002 0.000 0.317 73 G C 0.671 175.604 174.900 0.054 0.000 1.246 73 G CA 0.582 45.718 45.100 0.061 0.000 1.012 73 G HN 0.497 nan 8.290 nan 0.000 0.494 74 S N -0.385 115.318 115.700 0.006 0.000 2.374 74 S HA -0.223 4.246 4.470 -0.002 0.000 0.227 74 S C 2.824 177.306 174.600 -0.198 0.000 1.037 74 S CA 2.177 60.336 58.200 -0.068 0.000 1.024 74 S CB -0.363 62.819 63.200 -0.030 0.000 0.861 74 S HN 0.828 nan 8.310 nan 0.000 0.456 75 S N 0.996 116.626 115.700 -0.116 0.000 2.368 75 S HA -0.119 4.350 4.470 -0.002 0.000 0.225 75 S C 1.886 176.442 174.600 -0.073 0.000 1.030 75 S CA 1.630 59.749 58.200 -0.135 0.000 0.999 75 S CB -1.115 62.050 63.200 -0.060 0.000 0.844 75 S HN 0.453 nan 8.310 nan 0.000 0.459 76 T N 2.197 116.796 114.554 0.074 0.000 2.788 76 T HA -0.013 4.336 4.350 -0.002 0.000 0.268 76 T C 2.124 177.054 174.700 0.383 0.000 1.044 76 T CA 1.598 63.871 62.100 0.288 0.000 1.139 76 T CB -0.542 68.505 68.868 0.298 0.000 0.867 76 T HN 0.523 nan 8.240 nan 0.000 0.454 77 S N 1.274 117.097 115.700 0.205 0.000 2.371 77 S HA 0.064 4.533 4.470 -0.002 0.000 0.224 77 S C 2.603 177.166 174.600 -0.063 0.000 1.029 77 S CA 0.822 59.065 58.200 0.072 0.000 0.978 77 S CB -0.492 62.717 63.200 0.016 0.000 0.833 77 S HN 0.573 nan 8.310 nan 0.000 0.466 78 A N 1.626 124.175 122.820 -0.451 0.000 1.933 78 A HA -0.122 4.197 4.320 -0.002 0.000 0.218 78 A C 2.057 179.494 177.584 -0.244 0.000 1.175 78 A CA 1.586 53.208 52.037 -0.692 0.000 0.628 78 A CB -0.357 17.899 19.000 -1.239 0.000 0.814 78 A HN 0.424 nan 8.150 nan 0.000 0.444 79 K N -2.286 117.973 120.400 -0.236 0.000 2.098 79 K HA 0.010 4.329 4.320 -0.002 0.000 0.203 79 K C 1.409 177.855 176.600 -0.256 0.000 1.051 79 K CA 1.404 57.488 56.287 -0.337 0.000 0.957 79 K CB -0.102 32.009 32.500 -0.648 0.000 0.738 79 K HN 0.606 nan 8.250 nan 0.000 0.447 80 Y N -1.012 119.447 120.300 0.265 0.000 2.483 80 Y HA 0.297 4.846 4.550 -0.002 0.000 0.258 80 Y C 1.900 177.903 175.900 0.171 0.000 1.083 80 Y CA -0.080 58.235 58.100 0.359 0.000 1.283 80 Y CB -0.078 38.665 38.460 0.472 0.000 1.178 80 Y HN -0.037 nan 8.280 nan 0.000 0.515 81 A N 1.091 123.961 122.820 0.083 0.000 1.908 81 A HA -0.114 4.205 4.320 -0.002 0.000 0.218 81 A C -0.298 177.096 177.584 -0.315 0.000 1.181 81 A CA 1.657 53.470 52.037 -0.373 0.000 0.627 81 A CB -1.650 16.908 19.000 -0.738 0.000 0.818 81 A HN 0.253 nan 8.150 nan 0.000 0.445 82 P HA -0.135 nan 4.420 nan 0.000 0.217 82 P C 0.804 177.992 177.300 -0.187 0.000 1.150 82 P CA 1.052 64.046 63.100 -0.177 0.000 0.832 82 P CB -0.184 31.435 31.700 -0.136 0.000 0.787 83 Y N -0.243 120.039 120.300 -0.029 0.000 2.293 83 Y HA -0.058 4.491 4.550 -0.001 0.000 0.291 83 Y C 2.565 178.411 175.900 -0.091 0.000 1.137 83 Y CA 1.111 59.219 58.100 0.013 0.000 1.202 83 Y CB -1.321 37.226 38.460 0.144 0.000 0.990 83 Y HN -0.091 nan 8.280 nan 0.000 0.537 84 A N -0.396 122.283 122.820 -0.235 0.000 1.898 84 A HA -0.136 4.183 4.320 -0.002 0.000 0.216 84 A C 2.367 179.868 177.584 -0.138 0.000 1.181 84 A CA 1.864 53.647 52.037 -0.423 0.000 0.620 84 A CB -1.155 17.372 19.000 -0.787 0.000 0.819 84 A HN 0.231 nan 8.150 nan 0.000 0.442 85 V N 0.221 120.055 119.914 -0.134 0.000 2.343 85 V HA -0.267 3.852 4.120 -0.002 0.000 0.247 85 V C 2.517 178.615 176.094 0.007 0.000 1.051 85 V CA 2.389 64.659 62.300 -0.050 0.000 1.036 85 V CB -0.642 31.175 31.823 -0.010 0.000 0.654 85 V HN 0.686 nan 8.190 nan 0.000 0.451 86 K N 0.356 120.762 120.400 0.010 0.000 2.211 86 K HA -0.074 4.245 4.320 -0.002 0.000 0.203 86 K C 1.898 178.540 176.600 0.070 0.000 1.050 86 K CA 1.297 57.606 56.287 0.037 0.000 0.945 86 K CB -0.220 32.301 32.500 0.035 0.000 0.732 86 K HN 0.460 nan 8.250 nan 0.000 0.451 87 A N -0.185 122.690 122.820 0.092 0.000 2.238 87 A HA 0.210 4.529 4.320 -0.002 0.000 0.208 87 A C 1.227 178.866 177.584 0.092 0.000 1.177 87 A CA 0.770 52.877 52.037 0.116 0.000 0.804 87 A CB -0.214 18.897 19.000 0.184 0.000 0.823 87 A HN 0.521 nan 8.150 nan 0.000 0.482 88 G N -1.772 107.068 108.800 0.066 0.000 2.163 88 G HA2 -0.156 3.803 3.960 -0.002 0.000 0.213 88 G HA3 -0.156 3.803 3.960 -0.002 0.000 0.213 88 G C 0.107 175.041 174.900 0.056 0.000 0.991 88 G CA -0.024 45.112 45.100 0.061 0.000 0.653 88 G HN 0.701 nan 8.290 nan 0.000 0.518 89 V N 0.601 120.540 119.914 0.041 0.000 2.785 89 V HA 0.587 4.706 4.120 -0.002 0.000 0.300 89 V C 0.926 177.005 176.094 -0.025 0.000 1.062 89 V CA -0.630 61.683 62.300 0.022 0.000 1.029 89 V CB 1.893 33.733 31.823 0.029 0.000 1.024 89 V HN 0.276 nan 8.190 nan 0.000 0.477 90 V N 3.944 123.823 119.914 -0.059 0.000 2.370 90 V HA 0.358 4.477 4.120 -0.002 0.000 0.279 90 V C -0.064 175.939 176.094 -0.151 0.000 1.029 90 V CA -0.502 61.712 62.300 -0.144 0.000 0.870 90 V CB 1.465 33.160 31.823 -0.212 0.000 0.984 90 V HN 0.584 nan 8.190 nan 0.000 0.451 91 V N 5.772 125.562 119.914 -0.206 0.000 2.427 91 V HA 0.383 4.502 4.120 -0.002 0.000 0.286 91 V C -0.010 175.956 176.094 -0.213 0.000 1.034 91 V CA -0.504 61.681 62.300 -0.192 0.000 0.893 91 V CB 1.895 33.490 31.823 -0.380 0.000 0.982 91 V HN 0.629 nan 8.190 nan 0.000 0.452 92 V N 4.002 123.853 119.914 -0.105 0.000 2.328 92 V HA 0.340 4.459 4.120 -0.002 0.000 0.278 92 V C -0.289 175.781 176.094 -0.040 0.000 1.021 92 V CA -0.474 61.767 62.300 -0.097 0.000 0.838 92 V CB 1.458 33.240 31.823 -0.068 0.000 0.999 92 V HN 0.927 nan 8.190 nan 0.000 0.447 93 D N 3.476 123.818 120.400 -0.096 0.000 2.177 93 D HA 0.256 4.895 4.640 -0.002 0.000 0.247 93 D C 1.132 177.453 176.300 0.035 0.000 1.063 93 D CA -0.455 53.518 54.000 -0.045 0.000 0.867 93 D CB 1.331 42.076 40.800 -0.092 0.000 1.168 93 D HN 0.520 nan 8.370 nan 0.000 0.445 94 N N 1.726 120.482 118.700 0.094 0.000 2.415 94 N HA -0.069 4.670 4.740 -0.002 0.000 0.176 94 N C 0.516 176.070 175.510 0.075 0.000 1.042 94 N CA 0.186 53.284 53.050 0.081 0.000 0.902 94 N CB -0.311 38.236 38.487 0.101 0.000 0.986 94 N HN 0.479 nan 8.380 nan 0.000 0.447 95 T N -1.274 113.334 114.554 0.090 0.000 2.810 95 T HA 0.234 4.583 4.350 -0.002 0.000 0.277 95 T C 1.343 176.083 174.700 0.066 0.000 0.973 95 T CA -0.010 62.136 62.100 0.077 0.000 0.949 95 T CB 1.159 70.077 68.868 0.084 0.000 1.075 95 T HN 0.173 nan 8.240 nan 0.000 0.537 96 S N -0.834 114.892 115.700 0.043 0.000 2.561 96 S HA -0.065 4.404 4.470 -0.002 0.000 0.225 96 S C 1.657 176.242 174.600 -0.025 0.000 0.977 96 S CA -0.043 58.165 58.200 0.012 0.000 0.926 96 S CB -1.081 62.111 63.200 -0.012 0.000 0.769 96 S HN 0.704 nan 8.310 nan 0.000 0.533 97 Y N 1.808 122.013 120.300 -0.158 0.000 2.128 97 Y HA -0.076 4.473 4.550 -0.002 0.000 0.284 97 Y C 1.312 176.945 175.900 -0.445 0.000 1.154 97 Y CA 1.571 59.459 58.100 -0.353 0.000 1.149 97 Y CB -0.354 37.783 38.460 -0.539 0.000 0.976 97 Y HN 0.362 nan 8.280 nan 0.000 0.505 98 F N -1.165 118.750 119.950 -0.058 0.000 2.695 98 F HA 0.190 4.716 4.527 -0.002 0.000 0.303 98 F C 1.974 177.717 175.800 -0.095 0.000 1.091 98 F CA -0.122 57.807 58.000 -0.118 0.000 1.300 98 F CB -0.059 38.864 39.000 -0.129 0.000 1.071 98 F HN -0.209 nan 8.300 nan 0.000 0.578 99 R N 0.184 120.713 120.500 0.048 0.000 2.105 99 R HA -0.148 4.191 4.340 -0.002 0.000 0.239 99 R C 1.263 177.574 176.300 0.018 0.000 1.135 99 R CA 1.093 57.212 56.100 0.031 0.000 0.967 99 R CB -0.212 30.095 30.300 0.011 0.000 0.861 99 R HN 0.268 nan 8.270 nan 0.000 0.442 100 Q N 0.121 119.914 119.800 -0.011 0.000 2.247 100 Q HA 0.097 4.436 4.340 -0.002 0.000 0.204 100 Q C -0.254 175.747 176.000 0.003 0.000 0.872 100 Q CA -0.108 55.688 55.803 -0.011 0.000 0.951 100 Q CB 0.192 28.911 28.738 -0.031 0.000 1.099 100 Q HN 0.166 nan 8.270 nan 0.000 0.501 101 N N 2.708 121.431 118.700 0.039 0.000 2.452 101 N HA 0.038 4.777 4.740 -0.002 0.000 0.266 101 N C -1.868 173.694 175.510 0.086 0.000 1.175 101 N CA -1.397 51.706 53.050 0.089 0.000 0.945 101 N CB 1.493 40.115 38.487 0.226 0.000 1.063 101 N HN -0.123 nan 8.380 nan 0.000 0.472 102 P HA -0.035 nan 4.420 nan 0.000 0.225 102 P C 0.029 177.355 177.300 0.044 0.000 1.148 102 P CA 1.015 64.137 63.100 0.037 0.000 0.779 102 P CB 0.368 32.077 31.700 0.014 0.000 0.780 103 D N -1.012 119.430 120.400 0.069 0.000 2.340 103 D HA 0.057 4.696 4.640 -0.002 0.000 0.220 103 D C 0.102 176.494 176.300 0.154 0.000 1.039 103 D CA 0.419 54.457 54.000 0.063 0.000 0.866 103 D CB 0.492 41.266 40.800 -0.043 0.000 0.913 103 D HN 0.066 nan 8.370 nan 0.000 0.523 104 V N 2.474 122.477 119.914 0.148 0.000 2.407 104 V HA 0.245 4.364 4.120 -0.002 0.000 0.291 104 V C -2.357 173.773 176.094 0.060 0.000 1.018 104 V CA -1.894 60.477 62.300 0.118 0.000 0.842 104 V CB 2.176 34.068 31.823 0.114 0.000 0.996 104 V HN -0.182 nan 8.190 nan 0.000 0.426 105 P HA 0.163 nan 4.420 nan 0.000 0.267 105 P C -0.770 176.522 177.300 -0.013 0.000 1.205 105 P CA -0.193 62.913 63.100 0.010 0.000 0.765 105 P CB 0.599 32.304 31.700 0.009 0.000 0.828 106 L N 5.955 127.168 121.223 -0.017 0.000 2.295 106 L HA 0.420 4.759 4.340 -0.002 0.000 0.281 106 L C -1.128 175.718 176.870 -0.041 0.000 1.018 106 L CA -0.311 54.517 54.840 -0.021 0.000 0.841 106 L CB 0.934 42.990 42.059 -0.005 0.000 1.218 106 L HN 0.046 nan 8.230 nan 0.000 0.424 107 V N 5.536 125.417 119.914 -0.055 0.000 2.540 107 V HA 0.533 4.652 4.120 -0.002 0.000 0.302 107 V C -0.552 175.498 176.094 -0.073 0.000 1.035 107 V CA -0.722 61.532 62.300 -0.076 0.000 0.873 107 V CB 2.148 33.914 31.823 -0.095 0.000 0.992 107 V HN 0.385 nan 8.190 nan 0.000 0.428 108 V N 7.096 126.973 119.914 -0.062 0.000 2.313 108 V HA 0.274 4.394 4.120 -0.002 0.000 0.278 108 V C -1.672 174.389 176.094 -0.056 0.000 1.017 108 V CA -1.483 60.785 62.300 -0.053 0.000 0.823 108 V CB 1.640 33.460 31.823 -0.005 0.000 1.010 108 V HN 0.701 nan 8.190 nan 0.000 0.443 109 P HA -0.157 nan 4.420 nan 0.000 0.217 109 P C 1.124 178.392 177.300 -0.053 0.000 1.148 109 P CA 1.164 64.208 63.100 -0.093 0.000 0.828 109 P CB 0.405 32.021 31.700 -0.140 0.000 0.783 110 E N -1.548 118.640 120.200 -0.020 0.000 2.358 110 E HA -0.049 4.300 4.350 -0.002 0.000 0.195 110 E C 1.685 178.364 176.600 0.131 0.000 1.010 110 E CA 0.582 56.971 56.400 -0.019 0.000 0.856 110 E CB -0.395 29.296 29.700 -0.014 0.000 0.795 110 E HN 0.130 nan 8.360 nan 0.000 0.504 111 V N 1.241 121.234 119.914 0.132 0.000 2.599 111 V HA 0.006 4.125 4.120 -0.002 0.000 0.237 111 V C 0.716 176.854 176.094 0.073 0.000 1.081 111 V CA 1.073 63.469 62.300 0.160 0.000 1.107 111 V CB -0.071 31.819 31.823 0.111 0.000 0.808 111 V HN 0.369 nan 8.190 nan 0.000 0.486 112 N N 0.166 118.832 118.700 -0.055 0.000 2.622 112 N HA 0.301 5.040 4.740 -0.002 0.000 0.304 112 N C 0.636 175.903 175.510 -0.405 0.000 1.844 112 N CA 0.428 53.296 53.050 -0.304 0.000 0.886 112 N CB 0.589 38.913 38.487 -0.273 0.000 1.366 112 N HN 0.212 nan 8.380 nan 0.000 0.491 113 A N 1.020 123.720 122.820 -0.201 0.000 1.986 113 A HA -0.270 4.049 4.320 -0.002 0.000 0.220 113 A C 1.886 179.389 177.584 -0.135 0.000 1.171 113 A CA 1.987 53.944 52.037 -0.133 0.000 0.640 113 A CB -1.227 17.743 19.000 -0.049 0.000 0.811 113 A HN 0.776 nan 8.150 nan 0.000 0.451 114 H N -1.393 117.681 119.070 0.006 0.000 2.457 114 H HA 0.181 4.736 4.556 -0.001 0.000 0.297 114 H C 1.775 177.108 175.328 0.009 0.000 1.092 114 H CA 1.325 57.376 56.048 0.005 0.000 1.309 114 H CB -0.735 29.029 29.762 0.003 0.000 1.382 114 H HN 0.356 nan 8.280 nan 0.000 0.535 115 A N 1.313 123.929 122.820 -0.340 0.000 2.121 115 A HA 0.009 4.328 4.320 -0.002 0.000 0.218 115 A C 2.289 179.860 177.584 -0.020 0.000 1.154 115 A CA 1.061 53.036 52.037 -0.103 0.000 0.679 115 A CB -0.795 18.097 19.000 -0.180 0.000 0.795 115 A HN 0.475 nan 8.150 nan 0.000 0.458 116 L N -0.506 120.702 121.223 -0.025 0.000 2.191 116 L HA -0.184 4.155 4.340 -0.002 0.000 0.212 116 L C 1.763 178.703 176.870 0.116 0.000 1.103 116 L CA 1.111 55.986 54.840 0.059 0.000 0.769 116 L CB -0.578 41.502 42.059 0.036 0.000 0.908 116 L HN 0.257 nan 8.230 nan 0.000 0.438 117 D N 0.626 121.058 120.400 0.053 0.000 2.182 117 D HA -0.145 4.494 4.640 -0.002 0.000 0.201 117 D C 1.859 178.119 176.300 -0.065 0.000 0.986 117 D CA 1.509 55.514 54.000 0.008 0.000 0.847 117 D CB 0.037 40.849 40.800 0.019 0.000 0.942 117 D HN 0.332 nan 8.370 nan 0.000 0.467 118 A N 1.055 123.857 122.820 -0.031 0.000 2.415 118 A HA 0.015 4.334 4.320 -0.002 0.000 0.248 118 A C 0.613 178.161 177.584 -0.060 0.000 1.299 118 A CA -0.417 51.583 52.037 -0.061 0.000 0.899 118 A CB -0.926 18.065 19.000 -0.015 0.000 0.997 118 A HN 0.379 nan 8.150 nan 0.000 0.506 119 H N -0.667 118.399 119.070 -0.007 0.000 2.852 119 H HA 0.153 4.709 4.556 -0.001 0.000 0.362 119 H C -0.749 174.582 175.328 0.004 0.000 1.122 119 H CA 0.286 56.332 56.048 -0.003 0.000 1.419 119 H CB 0.616 30.366 29.762 -0.020 0.000 1.401 119 H HN 0.215 nan 8.280 nan 0.000 0.609 120 N N 1.315 120.161 118.700 0.243 0.000 2.282 120 N HA 0.142 4.881 4.740 -0.002 0.000 0.240 120 N C 0.958 176.652 175.510 0.308 0.000 1.182 120 N CA 0.570 53.729 53.050 0.181 0.000 0.874 120 N CB 1.312 39.827 38.487 0.045 0.000 1.126 120 N HN 0.951 nan 8.380 nan 0.000 0.516 121 G N 0.832 109.841 108.800 0.348 0.000 2.201 121 G HA2 -0.183 3.776 3.960 -0.002 0.000 0.212 121 G HA3 -0.183 3.776 3.960 -0.002 0.000 0.212 121 G C -0.089 174.717 174.900 -0.158 0.000 0.994 121 G CA -0.444 44.719 45.100 0.106 0.000 0.644 121 G HN 0.271 nan 8.290 nan 0.000 0.508 122 I N 1.097 121.548 120.570 -0.199 0.000 2.499 122 I HA 0.564 4.733 4.170 -0.002 0.000 0.288 122 I C -0.747 175.211 176.117 -0.265 0.000 1.048 122 I CA -1.072 59.970 61.300 -0.429 0.000 1.062 122 I CB 1.802 39.245 38.000 -0.928 0.000 1.238 122 I HN -0.067 nan 8.210 nan 0.000 0.426 123 I N 5.308 125.723 120.570 -0.258 0.000 2.433 123 I HA 0.552 4.721 4.170 -0.002 0.000 0.292 123 I C 0.299 176.333 176.117 -0.139 0.000 1.001 123 I CA -0.221 60.980 61.300 -0.165 0.000 1.119 123 I CB 1.942 39.839 38.000 -0.172 0.000 1.289 123 I HN 0.578 nan 8.210 nan 0.000 0.438 124 A N 4.770 127.543 122.820 -0.077 0.000 2.290 124 A HA 0.483 4.802 4.320 -0.002 0.000 0.310 124 A C -0.207 177.357 177.584 -0.033 0.000 1.202 124 A CA -0.479 51.538 52.037 -0.033 0.000 0.837 124 A CB 0.704 19.717 19.000 0.021 0.000 1.139 124 A HN 0.875 nan 8.150 nan 0.000 0.509 125 C N 5.142 124.428 119.300 -0.024 0.000 2.585 125 C HA 0.543 5.002 4.460 -0.002 0.000 0.406 125 C C -2.059 172.930 174.990 -0.002 0.000 1.312 125 C CA -1.527 57.477 59.018 -0.023 0.000 1.924 125 C CB -0.318 27.413 27.740 -0.016 0.000 2.578 125 C HN 0.711 nan 8.230 nan 0.000 0.580 126 P HA 0.092 nan 4.420 nan 0.000 0.275 126 P C -0.376 176.939 177.300 0.025 0.000 1.266 126 P CA -0.246 62.860 63.100 0.010 0.000 0.793 126 P CB 0.340 32.044 31.700 0.006 0.000 1.074 127 N N 0.415 119.134 118.700 0.033 0.000 2.412 127 N HA -0.083 4.656 4.740 -0.002 0.000 0.254 127 N C 1.194 176.742 175.510 0.064 0.000 1.232 127 N CA -0.013 53.066 53.050 0.048 0.000 0.880 127 N CB 0.432 38.945 38.487 0.043 0.000 1.076 127 N HN 0.511 nan 8.380 nan 0.000 0.458 128 C N 1.976 121.333 119.300 0.095 0.000 2.413 128 C HA -0.143 4.317 4.460 -0.002 0.000 0.276 128 C C 2.942 178.026 174.990 0.157 0.000 1.236 128 C CA 1.054 60.146 59.018 0.125 0.000 1.735 128 C CB -1.774 26.065 27.740 0.166 0.000 2.031 128 C HN 0.831 nan 8.230 nan 0.000 0.474 129 S N 0.985 116.788 115.700 0.171 0.000 2.399 129 S HA -0.175 4.294 4.470 -0.002 0.000 0.231 129 S C 1.595 176.236 174.600 0.069 0.000 1.022 129 S CA 2.136 60.410 58.200 0.123 0.000 0.983 129 S CB -1.388 61.825 63.200 0.022 0.000 0.803 129 S HN 0.700 nan 8.310 nan 0.000 0.480 130 T N 2.584 117.170 114.554 0.054 0.000 2.812 130 T HA 0.182 4.531 4.350 -0.002 0.000 0.264 130 T C 1.715 176.436 174.700 0.035 0.000 1.042 130 T CA 1.259 63.380 62.100 0.035 0.000 1.140 130 T CB -0.456 68.428 68.868 0.027 0.000 0.870 130 T HN 0.380 nan 8.240 nan 0.000 0.445 131 I N 1.854 122.450 120.570 0.042 0.000 2.127 131 I HA -0.314 3.855 4.170 -0.002 0.000 0.241 131 I C 2.942 179.086 176.117 0.044 0.000 1.075 131 I CA 1.720 63.042 61.300 0.037 0.000 1.334 131 I CB -0.507 37.515 38.000 0.036 0.000 1.040 131 I HN 0.425 nan 8.210 nan 0.000 0.405 132 Q N 0.620 120.451 119.800 0.052 0.000 2.167 132 Q HA -0.245 4.094 4.340 -0.002 0.000 0.202 132 Q C 2.260 178.277 176.000 0.028 0.000 0.970 132 Q CA 1.572 57.403 55.803 0.046 0.000 0.855 132 Q CB -0.475 28.293 28.738 0.050 0.000 0.911 132 Q HN 0.526 nan 8.270 nan 0.000 0.438 133 M N -0.038 119.575 119.600 0.022 0.000 2.175 133 M HA -0.095 4.384 4.480 -0.002 0.000 0.264 133 M C 1.788 178.086 176.300 -0.002 0.000 1.063 133 M CA 1.249 56.553 55.300 0.008 0.000 1.119 133 M CB 0.132 32.739 32.600 0.011 0.000 1.377 133 M HN 0.258 nan 8.290 nan 0.000 0.415 134 M N -0.753 118.852 119.600 0.007 0.000 2.229 134 M HA -0.101 4.378 4.480 -0.002 0.000 0.264 134 M C 2.081 178.377 176.300 -0.006 0.000 1.063 134 M CA 1.126 56.426 55.300 -0.000 0.000 1.114 134 M CB -1.098 31.512 32.600 0.017 0.000 1.387 134 M HN 0.190 nan 8.290 nan 0.000 0.420 135 V N 0.511 120.446 119.914 0.035 0.000 2.358 135 V HA -0.197 3.922 4.120 -0.002 0.000 0.246 135 V C 2.672 178.740 176.094 -0.043 0.000 1.047 135 V CA 1.791 64.143 62.300 0.088 0.000 1.035 135 V CB -1.212 30.692 31.823 0.135 0.000 0.658 135 V HN 0.468 nan 8.190 nan 0.000 0.452 136 A N -0.684 122.113 122.820 -0.039 0.000 1.929 136 A HA -0.017 4.302 4.320 -0.002 0.000 0.216 136 A C 2.130 179.641 177.584 -0.122 0.000 1.176 136 A CA 1.367 53.370 52.037 -0.057 0.000 0.628 136 A CB -0.291 18.704 19.000 -0.009 0.000 0.816 136 A HN 0.504 nan 8.150 nan 0.000 0.444 137 L N -1.311 119.838 121.223 -0.123 0.000 2.416 137 L HA 0.017 4.356 4.340 -0.002 0.000 0.216 137 L C 2.398 179.165 176.870 -0.171 0.000 1.098 137 L CA 0.922 55.695 54.840 -0.111 0.000 0.840 137 L CB -0.236 41.785 42.059 -0.063 0.000 0.981 137 L HN 0.417 nan 8.230 nan 0.000 0.462 138 E N 1.544 121.577 120.200 -0.278 0.000 2.085 138 E HA -0.172 4.177 4.350 -0.002 0.000 0.194 138 E C -0.693 175.659 176.600 -0.414 0.000 0.994 138 E CA 1.587 57.802 56.400 -0.310 0.000 0.801 138 E CB -1.015 28.530 29.700 -0.258 0.000 0.743 138 E HN 0.246 nan 8.360 nan 0.000 0.453 139 P HA -0.128 nan 4.420 nan 0.000 0.218 139 P C 1.425 178.677 177.300 -0.080 0.000 1.149 139 P CA 1.094 63.950 63.100 -0.407 0.000 0.817 139 P CB 0.030 31.481 31.700 -0.413 0.000 0.785 140 V N 0.886 120.799 119.914 -0.003 0.000 2.323 140 V HA -0.154 3.965 4.120 -0.002 0.000 0.244 140 V C 2.983 179.191 176.094 0.190 0.000 1.041 140 V CA 1.681 64.126 62.300 0.242 0.000 1.025 140 V CB -1.172 30.735 31.823 0.141 0.000 0.656 140 V HN 0.068 nan 8.190 nan 0.000 0.451 141 R N 0.740 121.264 120.500 0.040 0.000 2.105 141 R HA -0.235 4.104 4.340 -0.002 0.000 0.239 141 R C 2.429 178.720 176.300 -0.015 0.000 1.135 141 R CA 2.111 58.224 56.100 0.021 0.000 0.967 141 R CB -0.246 30.047 30.300 -0.012 0.000 0.861 141 R HN 0.809 nan 8.270 nan 0.000 0.442 142 Q N -0.370 119.397 119.800 -0.055 0.000 2.297 142 Q HA -0.100 4.239 4.340 -0.002 0.000 0.204 142 Q C 1.231 177.119 176.000 -0.186 0.000 0.962 142 Q CA 1.116 56.871 55.803 -0.080 0.000 0.879 142 Q CB 0.137 28.855 28.738 -0.034 0.000 0.947 142 Q HN 0.261 nan 8.270 nan 0.000 0.462 143 K N -0.882 119.317 120.400 -0.336 0.000 2.244 143 K HA 0.079 4.398 4.320 -0.002 0.000 0.200 143 K C 1.128 177.263 176.600 -0.774 0.000 1.052 143 K CA 0.496 56.329 56.287 -0.757 0.000 0.980 143 K CB 0.492 32.094 32.500 -1.497 0.000 0.838 143 K HN 0.308 nan 8.250 nan 0.000 0.481 144 W N 0.779 122.067 121.300 -0.020 0.000 2.725 144 W HA 0.296 4.955 4.660 -0.001 0.000 0.336 144 W C 0.390 176.893 176.519 -0.027 0.000 1.012 144 W CA 0.343 57.675 57.345 -0.022 0.000 1.566 144 W CB 0.422 29.867 29.460 -0.025 0.000 1.068 144 W HN 0.156 nan 8.180 nan 0.000 0.546 145 G N 2.027 110.907 108.800 0.133 0.000 2.781 145 G HA2 -0.201 3.758 3.960 -0.002 0.000 0.683 145 G HA3 -0.201 3.758 3.960 -0.002 0.000 0.683 145 G C -1.453 173.486 174.900 0.065 0.000 1.390 145 G CA -0.793 44.350 45.100 0.071 0.000 0.850 145 G HN 0.048 nan 8.290 nan 0.000 0.557 146 L N 0.779 122.018 121.223 0.026 0.000 2.439 146 L HA 0.408 4.747 4.340 -0.002 0.000 0.270 146 L C 0.049 176.916 176.870 -0.004 0.000 0.972 146 L CA -0.846 53.995 54.840 0.001 0.000 0.836 146 L CB 1.979 44.033 42.059 -0.008 0.000 1.255 146 L HN 0.692 nan 8.230 nan 0.000 0.404 147 D N 1.632 122.023 120.400 -0.015 0.000 2.431 147 D HA 0.116 4.755 4.640 -0.002 0.000 0.235 147 D C 0.420 176.714 176.300 -0.010 0.000 0.980 147 D CA 0.756 54.751 54.000 -0.008 0.000 0.912 147 D CB 0.717 41.514 40.800 -0.004 0.000 1.056 147 D HN 0.525 nan 8.370 nan 0.000 0.494 148 R N -0.650 119.834 120.500 -0.026 0.000 2.752 148 R HA 0.654 4.993 4.340 -0.002 0.000 0.271 148 R C -1.710 174.569 176.300 -0.035 0.000 1.026 148 R CA -0.674 55.419 56.100 -0.011 0.000 0.901 148 R CB 1.014 31.329 30.300 0.027 0.000 1.243 148 R HN -0.143 nan 8.270 nan 0.000 0.463 149 I N 1.837 122.410 120.570 0.006 0.000 2.607 149 I HA 0.426 4.595 4.170 -0.002 0.000 0.290 149 I C -0.915 175.253 176.117 0.085 0.000 1.129 149 I CA -0.866 60.444 61.300 0.016 0.000 1.042 149 I CB 2.462 40.464 38.000 0.003 0.000 1.242 149 I HN 0.478 nan 8.210 nan 0.000 0.421 150 I N 6.342 127.003 120.570 0.152 0.000 2.436 150 I HA 0.545 4.714 4.170 -0.002 0.000 0.289 150 I C -0.912 175.292 176.117 0.144 0.000 1.010 150 I CA -0.919 60.475 61.300 0.155 0.000 1.098 150 I CB 2.310 40.416 38.000 0.178 0.000 1.266 150 I HN 0.227 nan 8.210 nan 0.000 0.434 151 V N 5.234 125.217 119.914 0.116 0.000 2.709 151 V HA 0.598 4.717 4.120 -0.002 0.000 0.308 151 V C -0.758 175.403 176.094 0.111 0.000 1.062 151 V CA -0.024 62.344 62.300 0.114 0.000 0.901 151 V CB 2.394 34.266 31.823 0.081 0.000 1.003 151 V HN 0.744 nan 8.190 nan 0.000 0.425 152 S N 3.827 119.614 115.700 0.145 0.000 2.552 152 S HA 0.643 5.112 4.470 -0.002 0.000 0.314 152 S C -0.228 174.468 174.600 0.160 0.000 1.099 152 S CA -0.388 57.879 58.200 0.112 0.000 1.070 152 S CB 1.580 64.857 63.200 0.128 0.000 0.998 152 S HN 1.106 nan 8.310 nan 0.000 0.474 153 T N 0.528 115.102 114.554 0.032 0.000 2.943 153 T HA 0.673 5.022 4.350 -0.002 0.000 0.284 153 T C -1.024 173.656 174.700 -0.035 0.000 1.015 153 T CA -0.574 61.573 62.100 0.078 0.000 1.042 153 T CB 0.626 69.479 68.868 -0.025 0.000 1.055 153 T HN 0.527 nan 8.240 nan 0.000 0.500 154 Y N 0.648 120.933 120.300 -0.025 0.000 2.705 154 Y HA 0.361 4.910 4.550 -0.002 0.000 0.355 154 Y C 0.426 176.329 175.900 0.005 0.000 1.039 154 Y CA -1.045 57.075 58.100 0.033 0.000 1.233 154 Y CB 1.119 39.659 38.460 0.134 0.000 1.103 154 Y HN 0.565 nan 8.280 nan 0.000 0.624 155 Q N 1.905 121.724 119.800 0.032 0.000 2.241 155 Q HA 0.691 5.030 4.340 -0.002 0.000 0.254 155 Q C -0.142 175.938 176.000 0.133 0.000 0.917 155 Q CA -0.835 54.926 55.803 -0.070 0.000 0.919 155 Q CB 1.992 30.462 28.738 -0.447 0.000 1.237 155 Q HN 0.733 nan 8.270 nan 0.000 0.434 156 A N 1.484 124.527 122.820 0.372 0.000 2.406 156 A HA 0.147 4.466 4.320 -0.002 0.000 0.243 156 A C 1.093 178.792 177.584 0.191 0.000 1.082 156 A CA -0.180 52.001 52.037 0.240 0.000 0.786 156 A CB 0.269 19.384 19.000 0.191 0.000 1.029 156 A HN 0.760 nan 8.150 nan 0.000 0.495 157 V N -0.196 119.784 119.914 0.110 0.000 3.129 157 V HA -0.075 4.044 4.120 -0.002 0.000 0.259 157 V C 1.928 178.067 176.094 0.075 0.000 1.116 157 V CA 1.891 64.239 62.300 0.080 0.000 1.127 157 V CB -1.128 30.723 31.823 0.047 0.000 0.742 157 V HN 1.110 nan 8.190 nan 0.000 0.474 158 S N 1.357 117.100 115.700 0.071 0.000 2.469 158 S HA -0.006 4.463 4.470 -0.002 0.000 0.238 158 S C 1.957 176.593 174.600 0.061 0.000 0.998 158 S CA 1.228 59.456 58.200 0.048 0.000 0.957 158 S CB -0.929 62.285 63.200 0.023 0.000 0.764 158 S HN 0.786 nan 8.310 nan 0.000 0.514 159 G N 0.976 109.844 108.800 0.114 0.000 2.471 159 G HA2 0.200 4.159 3.960 -0.002 0.000 0.219 159 G HA3 0.200 4.159 3.960 -0.002 0.000 0.219 159 G C 1.347 176.300 174.900 0.088 0.000 1.125 159 G CA 0.440 45.621 45.100 0.134 0.000 0.775 159 G HN 0.774 nan 8.290 nan 0.000 0.548 160 A N -0.602 122.260 122.820 0.071 0.000 2.275 160 A HA 0.578 4.897 4.320 -0.002 0.000 0.212 160 A C 1.318 178.922 177.584 0.033 0.000 1.201 160 A CA 1.224 53.288 52.037 0.046 0.000 0.843 160 A CB -0.290 18.735 19.000 0.041 0.000 0.873 160 A HN 1.687 nan 8.150 nan 0.000 0.492 161 G N -2.314 106.506 108.800 0.034 0.000 2.525 161 G HA2 -0.009 3.950 3.960 -0.002 0.000 0.685 161 G HA3 -0.009 3.950 3.960 -0.002 0.000 0.685 161 G C 0.316 175.226 174.900 0.016 0.000 1.290 161 G CA 0.007 45.121 45.100 0.022 0.000 0.915 161 G HN 0.536 nan 8.290 nan 0.000 0.548 162 M N 0.965 120.571 119.600 0.009 0.000 2.159 162 M HA 0.102 4.581 4.480 -0.002 0.000 0.263 162 M C 2.495 178.797 176.300 0.003 0.000 1.063 162 M CA 3.435 58.738 55.300 0.006 0.000 1.110 162 M CB -1.009 31.592 32.600 0.001 0.000 1.374 162 M HN 1.299 nan 8.290 nan 0.000 0.411 163 G N -0.846 107.954 108.800 0.000 0.000 2.440 163 G HA2 -0.149 3.810 3.960 -0.002 0.000 0.218 163 G HA3 -0.149 3.810 3.960 -0.002 0.000 0.218 163 G C 1.544 176.442 174.900 -0.004 0.000 1.154 163 G CA 1.025 46.122 45.100 -0.005 0.000 0.767 163 G HN 0.669 nan 8.290 nan 0.000 0.552 164 A N 0.521 123.343 122.820 0.003 0.000 1.930 164 A HA 0.116 4.435 4.320 -0.002 0.000 0.217 164 A C 2.384 179.974 177.584 0.011 0.000 1.175 164 A CA 1.102 53.144 52.037 0.009 0.000 0.627 164 A CB -0.287 18.725 19.000 0.020 0.000 0.815 164 A HN 0.382 nan 8.150 nan 0.000 0.443 165 I N -0.356 120.221 120.570 0.012 0.000 2.179 165 I HA -0.261 3.908 4.170 -0.002 0.000 0.242 165 I C 2.311 178.431 176.117 0.005 0.000 1.088 165 I CA 1.192 62.498 61.300 0.010 0.000 1.357 165 I CB -0.282 37.724 38.000 0.010 0.000 1.051 165 I HN 0.284 nan 8.210 nan 0.000 0.409 166 L N 0.210 121.435 121.223 0.004 0.000 2.141 166 L HA -0.201 4.138 4.340 -0.002 0.000 0.209 166 L C 2.554 179.427 176.870 0.005 0.000 1.094 166 L CA 1.279 56.121 54.840 0.004 0.000 0.763 166 L CB -0.556 41.505 42.059 0.003 0.000 0.908 166 L HN 0.314 nan 8.230 nan 0.000 0.437 167 E N -0.162 120.040 120.200 0.003 0.000 2.106 167 E HA -0.187 4.162 4.350 -0.002 0.000 0.192 167 E C 1.914 178.517 176.600 0.007 0.000 0.984 167 E CA 1.660 58.063 56.400 0.005 0.000 0.806 167 E CB 0.135 29.833 29.700 -0.004 0.000 0.750 167 E HN 0.348 nan 8.360 nan 0.000 0.458 168 T N 0.638 115.193 114.554 0.001 0.000 2.812 168 T HA -0.121 4.228 4.350 -0.002 0.000 0.264 168 T C 1.787 176.475 174.700 -0.019 0.000 1.042 168 T CA 1.282 63.375 62.100 -0.011 0.000 1.140 168 T CB -0.142 68.719 68.868 -0.012 0.000 0.870 168 T HN 0.255 nan 8.240 nan 0.000 0.445 169 Q N 0.507 120.301 119.800 -0.010 0.000 2.084 169 Q HA -0.072 4.267 4.340 -0.002 0.000 0.202 169 Q C 2.519 178.522 176.000 0.004 0.000 0.978 169 Q CA 1.133 56.932 55.803 -0.007 0.000 0.844 169 Q CB -0.154 28.584 28.738 -0.001 0.000 0.898 169 Q HN 0.392 nan 8.270 nan 0.000 0.426 170 R N 1.181 121.688 120.500 0.012 0.000 2.073 170 R HA -0.174 4.165 4.340 -0.002 0.000 0.234 170 R C 1.773 178.093 176.300 0.033 0.000 1.134 170 R CA 1.618 57.732 56.100 0.023 0.000 0.952 170 R CB 0.026 30.342 30.300 0.026 0.000 0.850 170 R HN 0.265 nan 8.270 nan 0.000 0.433 171 E N 0.439 120.657 120.200 0.031 0.000 2.051 171 E HA -0.196 4.153 4.350 -0.002 0.000 0.192 171 E C 2.119 178.750 176.600 0.052 0.000 0.991 171 E CA 1.500 57.928 56.400 0.047 0.000 0.799 171 E CB -0.095 29.628 29.700 0.039 0.000 0.748 171 E HN 0.353 nan 8.360 nan 0.000 0.449 172 L N 0.349 121.577 121.223 0.009 0.000 2.083 172 L HA -0.171 4.168 4.340 -0.002 0.000 0.209 172 L C 2.563 179.473 176.870 0.067 0.000 1.083 172 L CA 1.100 55.943 54.840 0.004 0.000 0.752 172 L CB -0.224 41.783 42.059 -0.087 0.000 0.899 172 L HN 0.031 nan 8.230 nan 0.000 0.433 173 R N -0.198 120.330 120.500 0.047 0.000 2.092 173 R HA -0.139 4.200 4.340 -0.002 0.000 0.231 173 R C 2.180 178.517 176.300 0.063 0.000 1.119 173 R CA 1.177 57.308 56.100 0.052 0.000 0.970 173 R CB -0.138 30.183 30.300 0.035 0.000 0.864 173 R HN 0.417 nan 8.270 nan 0.000 0.440 174 E N -0.095 120.144 120.200 0.065 0.000 2.110 174 E HA -0.160 4.189 4.350 -0.002 0.000 0.193 174 E C 1.962 178.611 176.600 0.083 0.000 0.988 174 E CA 1.334 57.773 56.400 0.066 0.000 0.804 174 E CB 0.103 29.843 29.700 0.066 0.000 0.745 174 E HN 0.111 nan 8.360 nan 0.000 0.458 175 V N 1.129 121.116 119.914 0.121 0.000 2.270 175 V HA -0.227 3.892 4.120 -0.002 0.000 0.245 175 V C 2.224 178.390 176.094 0.120 0.000 1.043 175 V CA 1.488 63.877 62.300 0.147 0.000 1.014 175 V CB -0.342 31.653 31.823 0.288 0.000 0.645 175 V HN 0.233 nan 8.190 nan 0.000 0.447 176 L N 0.014 121.322 121.223 0.142 0.000 2.209 176 L HA 0.007 4.346 4.340 -0.002 0.000 0.207 176 L C 2.146 179.057 176.870 0.068 0.000 1.094 176 L CA 0.968 55.875 54.840 0.111 0.000 0.790 176 L CB -0.436 41.706 42.059 0.139 0.000 0.932 176 L HN 0.346 nan 8.230 nan 0.000 0.447 177 N N -0.832 117.904 118.700 0.061 0.000 2.439 177 N HA -0.049 4.690 4.740 -0.002 0.000 0.176 177 N C 0.846 176.378 175.510 0.036 0.000 1.029 177 N CA 0.804 53.880 53.050 0.043 0.000 0.886 177 N CB 0.210 38.720 38.487 0.038 0.000 1.057 177 N HN 0.205 nan 8.380 nan 0.000 0.437 178 D N -0.741 119.683 120.400 0.040 0.000 2.398 178 D HA 0.207 4.846 4.640 -0.002 0.000 0.210 178 D C 0.804 177.123 176.300 0.031 0.000 1.094 178 D CA 0.190 54.210 54.000 0.032 0.000 0.839 178 D CB 0.586 41.405 40.800 0.033 0.000 0.963 178 D HN 0.232 nan 8.370 nan 0.000 0.506 179 G N 1.278 110.099 108.800 0.035 0.000 2.160 179 G HA2 -0.290 3.669 3.960 -0.002 0.000 0.251 179 G HA3 -0.290 3.669 3.960 -0.002 0.000 0.251 179 G C 0.446 175.363 174.900 0.029 0.000 1.008 179 G CA 0.252 45.368 45.100 0.026 0.000 0.724 179 G HN 0.286 nan 8.290 nan 0.000 0.514 180 V N 0.525 120.465 119.914 0.044 0.000 2.637 180 V HA 0.226 4.345 4.120 -0.002 0.000 0.296 180 V C 1.157 177.282 176.094 0.052 0.000 1.046 180 V CA 0.084 62.413 62.300 0.048 0.000 1.066 180 V CB 1.204 33.063 31.823 0.061 0.000 0.968 180 V HN 0.380 nan 8.190 nan 0.000 0.483 181 K N 5.692 126.117 120.400 0.042 0.000 2.270 181 K HA 0.197 4.516 4.320 -0.002 0.000 0.276 181 K C -1.647 174.994 176.600 0.068 0.000 1.023 181 K CA -1.278 55.032 56.287 0.038 0.000 0.955 181 K CB 0.685 33.200 32.500 0.025 0.000 0.975 181 K HN 0.363 nan 8.250 nan 0.000 0.471 182 P HA -0.218 nan 4.420 nan 0.000 0.216 182 P C 1.091 178.451 177.300 0.100 0.000 1.150 182 P CA 1.223 64.399 63.100 0.126 0.000 0.843 182 P CB -0.040 31.751 31.700 0.152 0.000 0.787 183 C N -2.708 116.636 119.300 0.073 0.000 2.456 183 C HA 0.082 4.541 4.460 -0.002 0.000 0.279 183 C C 1.728 176.763 174.990 0.075 0.000 1.427 183 C CA 0.060 59.118 59.018 0.067 0.000 1.778 183 C CB -1.656 26.110 27.740 0.044 0.000 1.842 183 C HN 0.132 nan 8.230 nan 0.000 0.531 184 D N 1.167 121.610 120.400 0.073 0.000 2.340 184 D HA 0.217 4.856 4.640 -0.002 0.000 0.220 184 D C 0.766 177.125 176.300 0.098 0.000 1.039 184 D CA 0.207 54.253 54.000 0.077 0.000 0.866 184 D CB -0.077 40.759 40.800 0.060 0.000 0.913 184 D HN 0.556 nan 8.370 nan 0.000 0.523 185 L N 0.709 121.997 121.223 0.107 0.000 2.461 185 L HA 0.080 4.419 4.340 -0.002 0.000 0.272 185 L C 0.878 177.839 176.870 0.152 0.000 1.197 185 L CA 0.090 55.004 54.840 0.124 0.000 0.836 185 L CB 0.654 42.781 42.059 0.113 0.000 1.105 185 L HN 0.078 nan 8.230 nan 0.000 0.477 186 H N 2.333 121.436 119.070 0.055 0.000 2.488 186 H HA 0.603 5.158 4.556 -0.002 0.000 0.322 186 H C -1.059 174.293 175.328 0.040 0.000 1.078 186 H CA -0.641 55.435 56.048 0.047 0.000 1.260 186 H CB 1.585 31.365 29.762 0.029 0.000 1.425 186 H HN 0.700 nan 8.280 nan 0.000 0.471 187 A N 4.090 126.711 122.820 -0.333 0.000 2.365 187 A HA 0.344 4.663 4.320 -0.002 0.000 0.318 187 A C 0.178 177.530 177.584 -0.387 0.000 1.091 187 A CA -0.649 51.258 52.037 -0.217 0.000 0.763 187 A CB 1.310 20.280 19.000 -0.050 0.000 1.248 187 A HN 0.923 nan 8.150 nan 0.000 0.442 188 E N 1.354 121.361 120.200 -0.322 0.000 2.508 188 E HA 0.213 4.562 4.350 -0.002 0.000 0.217 188 E C 0.460 176.591 176.600 -0.781 0.000 0.896 188 E CA 0.357 56.450 56.400 -0.512 0.000 1.118 188 E CB 0.527 30.076 29.700 -0.251 0.000 1.133 188 E HN 0.729 nan 8.360 nan 0.000 0.526 189 I N 0.360 120.711 120.570 -0.365 0.000 3.623 189 I HA 0.083 4.252 4.170 -0.002 0.000 0.253 189 I C 0.635 176.804 176.117 0.086 0.000 1.144 189 I CA -0.099 61.107 61.300 -0.157 0.000 1.461 189 I CB 0.466 38.420 38.000 -0.076 0.000 1.575 189 I HN -0.108 nan 8.210 nan 0.000 0.445 190 L N 3.288 124.550 121.223 0.064 0.000 2.452 190 L HA 0.114 4.453 4.340 -0.002 0.000 0.267 190 L C -1.355 175.594 176.870 0.131 0.000 1.188 190 L CA -1.147 53.749 54.840 0.094 0.000 0.821 190 L CB 0.170 42.270 42.059 0.070 0.000 1.102 190 L HN -0.006 nan 8.230 nan 0.000 0.470 191 P HA -0.072 nan 4.420 nan 0.000 0.222 191 P C 0.228 177.560 177.300 0.053 0.000 1.153 191 P CA 0.682 63.831 63.100 0.082 0.000 0.798 191 P CB 0.520 32.279 31.700 0.098 0.000 0.796 192 S N -1.182 114.553 115.700 0.058 0.000 2.720 192 S HA 0.528 4.997 4.470 -0.002 0.000 0.278 192 S C 1.246 175.908 174.600 0.104 0.000 1.172 192 S CA -0.286 57.942 58.200 0.046 0.000 1.019 192 S CB 0.683 63.884 63.200 0.001 0.000 1.049 192 S HN 0.048 nan 8.310 nan 0.000 0.483 193 G N 3.115 111.973 108.800 0.097 0.000 2.475 193 G HA2 -0.065 3.894 3.960 -0.002 0.000 0.220 193 G HA3 -0.065 3.894 3.960 -0.002 0.000 0.220 193 G C 1.147 176.126 174.900 0.131 0.000 1.125 193 G CA 0.879 46.048 45.100 0.115 0.000 0.755 193 G HN 0.981 nan 8.290 nan 0.000 0.565 194 G N -1.017 107.823 108.800 0.067 0.000 3.042 194 G HA2 0.227 4.186 3.960 -0.002 0.000 0.212 194 G HA3 0.227 4.186 3.960 -0.002 0.000 0.212 194 G C 0.041 174.957 174.900 0.025 0.000 1.166 194 G CA 0.020 45.145 45.100 0.042 0.000 0.767 194 G HN 0.303 nan 8.290 nan 0.000 0.546 195 D N -0.509 119.893 120.400 0.003 0.000 2.385 195 D HA 0.351 4.990 4.640 -0.002 0.000 0.254 195 D C 1.221 177.414 176.300 -0.178 0.000 1.053 195 D CA -0.544 53.418 54.000 -0.063 0.000 0.992 195 D CB 1.507 42.265 40.800 -0.069 0.000 1.145 195 D HN -0.081 nan 8.370 nan 0.000 0.523 196 K N 0.111 120.403 120.400 -0.180 0.000 2.076 196 K HA 0.035 4.354 4.320 -0.002 0.000 0.204 196 K C 0.291 176.666 176.600 -0.376 0.000 1.051 196 K CA 0.888 57.064 56.287 -0.185 0.000 0.949 196 K CB 0.220 32.664 32.500 -0.092 0.000 0.726 196 K HN 0.154 nan 8.250 nan 0.000 0.443 197 K N 0.427 120.515 120.400 -0.519 0.000 2.203 197 K HA 0.340 4.659 4.320 -0.002 0.000 0.251 197 K C -1.118 174.856 176.600 -1.045 0.000 0.944 197 K CA -0.599 55.308 56.287 -0.634 0.000 0.829 197 K CB 1.772 34.001 32.500 -0.452 0.000 1.125 197 K HN 0.025 nan 8.250 nan 0.000 0.430 198 H N 0.294 119.020 119.070 -0.574 0.000 2.717 198 H HA 0.431 4.986 4.556 -0.002 0.000 0.366 198 H C -1.372 173.639 175.328 -0.528 0.000 1.132 198 H CA -0.657 55.094 56.048 -0.495 0.000 1.180 198 H CB 1.110 30.712 29.762 -0.267 0.000 1.678 198 H HN 0.372 nan 8.280 nan 0.000 0.537 199 Y N 0.405 120.753 120.300 0.080 0.000 2.545 199 Y HA 0.370 4.919 4.550 -0.002 0.000 0.348 199 Y C -2.479 173.443 175.900 0.036 0.000 1.002 199 Y CA -3.204 54.921 58.100 0.041 0.000 1.039 199 Y CB 1.184 39.665 38.460 0.034 0.000 1.271 199 Y HN 0.520 nan 8.280 nan 0.000 0.467 200 P HA 0.076 nan 4.420 nan 0.000 0.268 200 P C 0.410 177.778 177.300 0.114 0.000 1.205 200 P CA 0.095 63.271 63.100 0.127 0.000 0.771 200 P CB 0.970 32.742 31.700 0.119 0.000 0.858 201 I N 2.722 123.336 120.570 0.074 0.000 3.462 201 I HA 0.188 4.357 4.170 -0.002 0.000 0.290 201 I C 0.568 176.691 176.117 0.009 0.000 1.236 201 I CA -0.018 61.310 61.300 0.047 0.000 1.418 201 I CB -0.666 37.353 38.000 0.033 0.000 1.102 201 I HN 0.272 nan 8.210 nan 0.000 0.441 202 A N 0.260 123.077 122.820 -0.006 0.000 2.524 202 A HA 0.205 4.524 4.320 -0.002 0.000 0.250 202 A C 0.159 177.746 177.584 0.006 0.000 1.078 202 A CA -0.046 51.923 52.037 -0.113 0.000 0.761 202 A CB -1.081 17.883 19.000 -0.060 0.000 1.012 202 A HN 0.411 nan 8.150 nan 0.000 0.500 203 F N 0.074 120.048 119.950 0.041 0.000 3.090 203 F HA -0.210 4.316 4.527 -0.002 0.000 0.282 203 F C 0.502 176.320 175.800 0.030 0.000 0.923 203 F CA 1.478 59.499 58.000 0.035 0.000 0.977 203 F CB -1.876 37.142 39.000 0.030 0.000 0.954 203 F HN 0.756 nan 8.300 nan 0.000 0.695 204 N N 0.076 118.849 118.700 0.121 0.000 2.571 204 N HA 0.854 5.594 4.740 -0.002 0.000 0.273 204 N C -1.240 174.302 175.510 0.054 0.000 1.340 204 N CA -0.231 52.870 53.050 0.084 0.000 0.789 204 N CB 1.985 40.515 38.487 0.071 0.000 1.514 204 N HN 0.155 nan 8.380 nan 0.000 0.499 205 A N 1.456 124.296 122.820 0.033 0.000 2.353 205 A HA 0.621 4.940 4.320 -0.002 0.000 0.299 205 A C -1.425 176.157 177.584 -0.003 0.000 1.089 205 A CA -0.514 51.531 52.037 0.013 0.000 0.736 205 A CB 0.381 19.382 19.000 0.001 0.000 1.195 205 A HN 0.536 nan 8.150 nan 0.000 0.447 206 L N 4.736 125.962 121.223 0.004 0.000 2.277 206 L HA 0.403 4.742 4.340 -0.002 0.000 0.284 206 L C -1.886 174.985 176.870 0.001 0.000 1.028 206 L CA -1.785 53.066 54.840 0.017 0.000 0.835 206 L CB 2.284 44.381 42.059 0.064 0.000 1.215 206 L HN 0.525 nan 8.230 nan 0.000 0.425 207 P HA 0.025 nan 4.420 nan 0.000 0.220 207 P C -0.675 176.635 177.300 0.017 0.000 1.778 207 P CA 0.073 63.168 63.100 -0.009 0.000 0.912 207 P CB 0.182 31.880 31.700 -0.005 0.000 1.861 208 Q N 1.089 120.885 119.800 -0.008 0.000 2.263 208 Q HA 0.472 4.811 4.340 -0.002 0.000 0.262 208 Q C -1.725 174.219 176.000 -0.094 0.000 0.984 208 Q CA -0.604 55.143 55.803 -0.094 0.000 0.813 208 Q CB 1.744 30.462 28.738 -0.034 0.000 1.299 208 Q HN 0.125 nan 8.270 nan 0.000 0.428 209 I N 3.752 124.239 120.570 -0.138 0.000 2.466 209 I HA 0.367 4.536 4.170 -0.002 0.000 0.289 209 I C -0.139 175.914 176.117 -0.105 0.000 1.026 209 I CA -0.479 60.766 61.300 -0.092 0.000 1.078 209 I CB 1.733 39.688 38.000 -0.076 0.000 1.249 209 I HN 0.858 nan 8.210 nan 0.000 0.429 210 D N 2.274 122.635 120.400 -0.065 0.000 4.160 210 D HA -0.177 4.462 4.640 -0.002 0.000 0.291 210 D C -0.853 175.391 176.300 -0.093 0.000 2.226 210 D CA 1.006 54.983 54.000 -0.039 0.000 1.157 210 D CB 0.239 41.053 40.800 0.024 0.000 1.020 210 D HN 0.357 nan 8.370 nan 0.000 1.219 211 V N -1.746 118.169 119.914 0.001 0.000 3.096 211 V HA 0.739 4.858 4.120 -0.002 0.000 0.319 211 V C 0.507 176.587 176.094 -0.023 0.000 1.082 211 V CA -0.802 61.501 62.300 0.006 0.000 1.022 211 V CB 1.006 32.902 31.823 0.123 0.000 1.103 211 V HN 0.374 nan 8.190 nan 0.000 0.455 212 F N 1.606 121.623 119.950 0.110 0.000 2.429 212 F HA 0.528 5.054 4.527 -0.002 0.000 0.348 212 F C 1.274 177.074 175.800 -0.000 0.000 1.109 212 F CA 0.448 58.474 58.000 0.042 0.000 1.232 212 F CB 1.462 40.474 39.000 0.020 0.000 1.157 212 F HN 0.898 nan 8.300 nan 0.000 0.564 213 T N -1.693 112.882 114.554 0.035 0.000 2.912 213 T HA 0.342 4.691 4.350 -0.002 0.000 0.280 213 T C 1.001 175.715 174.700 0.024 0.000 0.989 213 T CA -0.158 61.868 62.100 -0.122 0.000 0.995 213 T CB 1.142 69.768 68.868 -0.404 0.000 1.077 213 T HN 0.642 nan 8.240 nan 0.000 0.531 214 D N 0.807 121.207 120.400 -0.001 0.000 2.265 214 D HA -0.142 4.497 4.640 -0.002 0.000 0.208 214 D C 1.532 177.853 176.300 0.034 0.000 0.977 214 D CA 1.407 55.420 54.000 0.022 0.000 0.871 214 D CB -0.872 nan 40.800 nan 0.000 0.925 214 D HN 0.777 nan 8.370 nan 0.000 0.485 215 N N -1.010 117.722 118.700 0.053 0.000 2.268 215 N HA 0.067 4.806 4.740 -0.002 0.000 0.204 215 N C -0.216 175.402 175.510 0.180 0.000 1.124 215 N CA 0.844 53.959 53.050 0.108 0.000 0.838 215 N CB 0.633 39.184 38.487 0.106 0.000 0.994 215 N HN 0.287 nan 8.380 nan 0.000 0.489 216 D N -1.892 118.591 120.400 0.138 0.000 2.946 216 D HA -0.215 4.424 4.640 -0.002 0.000 0.202 216 D C -0.867 175.524 176.300 0.151 0.000 1.068 216 D CA 0.909 54.974 54.000 0.108 0.000 1.011 216 D CB -1.819 38.967 40.800 -0.024 0.000 1.105 216 D HN 0.486 nan 8.370 nan 0.000 0.425 217 Y N 0.812 121.167 120.300 0.092 0.000 2.307 217 Y HA 0.366 4.915 4.550 -0.001 0.000 0.324 217 Y C 1.899 177.802 175.900 0.005 0.000 1.238 217 Y CA 0.079 58.212 58.100 0.054 0.000 1.280 217 Y CB 0.808 39.256 38.460 -0.020 0.000 1.248 217 Y HN -0.100 nan 8.280 nan 0.000 0.508 218 T N -2.189 112.387 114.554 0.036 0.000 2.788 218 T HA 0.100 4.449 4.350 -0.002 0.000 0.280 218 T C 0.610 175.255 174.700 -0.092 0.000 0.984 218 T CA -0.310 61.689 62.100 -0.168 0.000 0.972 218 T CB 0.423 69.089 68.868 -0.337 0.000 1.039 218 T HN 0.580 nan 8.240 nan 0.000 0.530 219 Y N 0.007 120.268 120.300 -0.065 0.000 2.224 219 Y HA -0.003 4.546 4.550 -0.002 0.000 0.289 219 Y C 2.781 178.662 175.900 -0.033 0.000 1.146 219 Y CA 1.818 59.897 58.100 -0.034 0.000 1.182 219 Y CB -0.403 38.034 38.460 -0.038 0.000 0.983 219 Y HN 0.846 nan 8.280 nan 0.000 0.524 220 E N 0.614 120.873 120.200 0.099 0.000 2.058 220 E HA -0.223 4.126 4.350 -0.002 0.000 0.194 220 E C 1.831 178.450 176.600 0.032 0.000 0.997 220 E CA 1.944 58.370 56.400 0.043 0.000 0.801 220 E CB -0.101 29.594 29.700 -0.008 0.000 0.746 220 E HN 0.517 nan 8.360 nan 0.000 0.450 221 E N -0.753 119.467 120.200 0.034 0.000 2.051 221 E HA -0.183 4.166 4.350 -0.002 0.000 0.192 221 E C 1.977 178.589 176.600 0.022 0.000 0.991 221 E CA 1.403 57.843 56.400 0.066 0.000 0.799 221 E CB -0.102 29.707 29.700 0.181 0.000 0.748 221 E HN 0.298 nan 8.360 nan 0.000 0.449 222 M N 0.663 120.256 119.600 -0.012 0.000 2.229 222 M HA -0.097 4.382 4.480 -0.002 0.000 0.264 222 M C 1.843 178.128 176.300 -0.024 0.000 1.063 222 M CA 1.386 56.642 55.300 -0.073 0.000 1.114 222 M CB -0.557 31.967 32.600 -0.127 0.000 1.387 222 M HN -0.008 nan 8.290 nan 0.000 0.420 223 K N -0.153 120.262 120.400 0.025 0.000 2.057 223 K HA -0.058 4.261 4.320 -0.002 0.000 0.207 223 K C 2.049 178.657 176.600 0.013 0.000 1.049 223 K CA 1.225 57.532 56.287 0.034 0.000 0.931 223 K CB -0.134 32.399 32.500 0.055 0.000 0.714 223 K HN 0.303 nan 8.250 nan 0.000 0.440 224 M N 0.226 119.832 119.600 0.011 0.000 2.149 224 M HA -0.188 4.291 4.480 -0.002 0.000 0.261 224 M C 2.132 178.428 176.300 -0.007 0.000 1.064 224 M CA 1.625 56.930 55.300 0.008 0.000 1.102 224 M CB -0.643 31.965 32.600 0.014 0.000 1.369 224 M HN 0.163 nan 8.290 nan 0.000 0.408 225 T N 0.541 115.079 114.554 -0.027 0.000 2.701 225 T HA -0.108 4.241 4.350 -0.002 0.000 0.263 225 T C 1.858 176.536 174.700 -0.036 0.000 1.040 225 T CA 1.224 63.295 62.100 -0.048 0.000 1.147 225 T CB -0.094 68.712 68.868 -0.103 0.000 0.865 225 T HN 0.368 nan 8.240 nan 0.000 0.426 226 K N 0.726 121.107 120.400 -0.033 0.000 2.103 226 K HA 0.010 4.329 4.320 -0.002 0.000 0.204 226 K C 2.412 179.006 176.600 -0.010 0.000 1.052 226 K CA 0.934 57.208 56.287 -0.023 0.000 0.945 226 K CB -0.008 32.480 32.500 -0.019 0.000 0.722 226 K HN 0.431 nan 8.250 nan 0.000 0.443 227 E N 0.109 120.307 120.200 -0.004 0.000 2.107 227 E HA -0.096 4.253 4.350 -0.002 0.000 0.191 227 E C 1.889 178.489 176.600 0.001 0.000 0.982 227 E CA 1.057 57.458 56.400 0.002 0.000 0.809 227 E CB 0.032 29.737 29.700 0.008 0.000 0.756 227 E HN 0.192 nan 8.360 nan 0.000 0.459 228 T N 1.450 116.003 114.554 -0.001 0.000 2.652 228 T HA -0.165 4.184 4.350 -0.002 0.000 0.267 228 T C 1.720 176.420 174.700 -0.001 0.000 1.039 228 T CA 1.291 63.390 62.100 -0.001 0.000 1.153 228 T CB -0.116 68.750 68.868 -0.004 0.000 0.863 228 T HN 0.092 nan 8.240 nan 0.000 0.428 229 K N 0.761 121.158 120.400 -0.005 0.000 2.074 229 K HA -0.160 4.160 4.320 -0.002 0.000 0.209 229 K C 2.377 178.979 176.600 0.004 0.000 1.048 229 K CA 1.415 57.700 56.287 -0.003 0.000 0.926 229 K CB -0.129 32.364 32.500 -0.011 0.000 0.713 229 K HN 0.247 nan 8.250 nan 0.000 0.444 230 K N 1.092 121.494 120.400 0.003 0.000 2.062 230 K HA -0.065 4.254 4.320 -0.002 0.000 0.205 230 K C 2.002 178.609 176.600 0.011 0.000 1.051 230 K CA 0.949 57.241 56.287 0.008 0.000 0.941 230 K CB 0.017 32.520 32.500 0.005 0.000 0.719 230 K HN 0.012 nan 8.250 nan 0.000 0.440 231 I N 0.705 121.279 120.570 0.006 0.000 2.202 231 I HA -0.245 3.924 4.170 -0.002 0.000 0.242 231 I C 2.168 178.297 176.117 0.019 0.000 1.091 231 I CA 1.295 62.596 61.300 0.002 0.000 1.368 231 I CB -0.045 37.955 38.000 -0.000 0.000 1.058 231 I HN 0.220 nan 8.210 nan 0.000 0.410 232 M N -0.278 119.337 119.600 0.024 0.000 2.561 232 M HA 0.028 4.507 4.480 -0.002 0.000 0.238 232 M C -0.233 176.095 176.300 0.046 0.000 1.131 232 M CA 0.502 55.824 55.300 0.037 0.000 1.046 232 M CB -0.043 32.569 32.600 0.020 0.000 1.532 232 M HN 0.107 nan 8.290 nan 0.000 0.497 233 E N 1.942 122.167 120.200 0.042 0.000 2.230 233 E HA -0.210 4.139 4.350 -0.002 0.000 0.206 233 E C -0.506 176.109 176.600 0.026 0.000 1.309 233 E CA 0.338 56.764 56.400 0.043 0.000 0.697 233 E CB -1.425 28.321 29.700 0.076 0.000 1.146 233 E HN 0.339 nan 8.360 nan 0.000 0.363 234 D N 0.016 120.426 120.400 0.016 0.000 2.333 234 D HA 0.102 4.741 4.640 -0.002 0.000 0.225 234 D C -0.097 176.204 176.300 0.002 0.000 1.345 234 D CA -0.507 53.498 54.000 0.008 0.000 0.971 234 D CB 0.814 41.618 40.800 0.008 0.000 1.451 234 D HN -0.079 nan 8.370 nan 0.000 0.561 235 D N 0.812 121.211 120.400 -0.001 0.000 2.348 235 D HA -0.097 4.542 4.640 -0.002 0.000 0.216 235 D C 1.678 177.973 176.300 -0.008 0.000 0.970 235 D CA 0.662 54.658 54.000 -0.006 0.000 0.889 235 D CB 0.335 41.130 40.800 -0.008 0.000 0.912 235 D HN 0.424 nan 8.370 nan 0.000 0.524 236 S N -0.091 115.606 115.700 -0.005 0.000 2.562 236 S HA 0.017 4.486 4.470 -0.002 0.000 0.221 236 S C 0.988 175.585 174.600 -0.004 0.000 0.975 236 S CA -0.288 57.909 58.200 -0.004 0.000 0.918 236 S CB -0.327 62.872 63.200 -0.002 0.000 0.772 236 S HN 0.102 nan 8.310 nan 0.000 0.531 237 I N 2.842 123.409 120.570 -0.005 0.000 2.505 237 I HA 0.267 4.436 4.170 -0.002 0.000 0.287 237 I C 0.704 176.816 176.117 -0.010 0.000 1.104 237 I CA -0.359 60.937 61.300 -0.006 0.000 1.387 237 I CB 0.491 38.487 38.000 -0.007 0.000 1.404 237 I HN 0.233 nan 8.210 nan 0.000 0.528 238 A N 7.307 130.124 122.820 -0.005 0.000 2.404 238 A HA 0.566 4.885 4.320 -0.002 0.000 0.273 238 A C -0.273 177.310 177.584 -0.002 0.000 1.144 238 A CA -0.233 51.801 52.037 -0.005 0.000 0.806 238 A CB 0.244 19.248 19.000 0.008 0.000 1.080 238 A HN 0.510 nan 8.150 nan 0.000 0.509 239 V N 2.733 122.638 119.914 -0.015 0.000 2.525 239 V HA 0.534 4.653 4.120 -0.002 0.000 0.299 239 V C -0.071 176.008 176.094 -0.025 0.000 1.034 239 V CA -0.399 61.895 62.300 -0.009 0.000 0.863 239 V CB 1.805 33.617 31.823 -0.017 0.000 0.999 239 V HN 0.868 nan 8.190 nan 0.000 0.423 240 S N 2.726 118.440 115.700 0.024 0.000 2.526 240 S HA 0.924 5.393 4.470 -0.002 0.000 0.293 240 S C -0.299 174.375 174.600 0.124 0.000 1.092 240 S CA -0.400 57.839 58.200 0.064 0.000 0.980 240 S CB 2.005 65.287 63.200 0.136 0.000 1.048 240 S HN 1.150 nan 8.310 nan 0.000 0.483 241 A N 1.879 124.811 122.820 0.186 0.000 2.435 241 A HA 0.852 5.171 4.320 -0.002 0.000 0.304 241 A C -0.732 176.952 177.584 0.167 0.000 1.064 241 A CA -0.732 51.393 52.037 0.146 0.000 0.727 241 A CB 1.491 20.546 19.000 0.091 0.000 1.284 241 A HN 0.580 nan 8.150 nan 0.000 0.415 242 T N 1.149 115.750 114.554 0.078 0.000 2.815 242 T HA 0.454 4.803 4.350 -0.002 0.000 0.289 242 T C -0.857 173.833 174.700 -0.017 0.000 1.000 242 T CA -0.164 61.947 62.100 0.019 0.000 0.958 242 T CB 0.449 69.310 68.868 -0.011 0.000 0.944 242 T HN 0.651 nan 8.240 nan 0.000 0.442 243 C N 4.133 123.413 119.300 -0.034 0.000 2.281 243 C HA 0.718 5.177 4.460 -0.002 0.000 0.323 243 C C 0.240 175.175 174.990 -0.091 0.000 1.270 243 C CA -0.807 58.170 59.018 -0.067 0.000 1.559 243 C CB -0.390 27.314 27.740 -0.060 0.000 2.239 243 C HN 0.691 nan 8.230 nan 0.000 0.488 244 V N 3.937 123.778 119.914 -0.122 0.000 2.540 244 V HA 0.528 4.647 4.120 -0.002 0.000 0.302 244 V C -0.040 175.998 176.094 -0.093 0.000 1.035 244 V CA -0.690 61.538 62.300 -0.120 0.000 0.873 244 V CB 1.800 33.509 31.823 -0.191 0.000 0.992 244 V HN 0.753 nan 8.190 nan 0.000 0.428 245 R N 4.023 124.493 120.500 -0.049 0.000 2.308 245 R HA 0.715 5.054 4.340 -0.002 0.000 0.305 245 R C -0.561 175.746 176.300 0.011 0.000 1.053 245 R CA -0.140 55.953 56.100 -0.012 0.000 0.957 245 R CB 0.696 31.001 30.300 0.008 0.000 1.022 245 R HN 0.811 nan 8.270 nan 0.000 0.461 246 I N 0.335 120.931 120.570 0.044 0.000 3.108 246 I HA 0.629 4.798 4.170 -0.002 0.000 0.312 246 I C -2.205 173.945 176.117 0.054 0.000 1.095 246 I CA -3.267 58.071 61.300 0.062 0.000 1.000 246 I CB 2.691 40.763 38.000 0.119 0.000 1.229 246 I HN 0.453 nan 8.210 nan 0.000 0.454 247 P HA 0.204 nan 4.420 nan 0.000 0.235 247 P C -0.885 176.418 177.300 0.006 0.000 1.765 247 P CA 0.144 63.233 63.100 -0.018 0.000 1.034 247 P CB -0.165 31.472 31.700 -0.105 0.000 1.984 248 V N 2.363 122.304 119.914 0.044 0.000 2.588 248 V HA 0.216 4.335 4.120 -0.002 0.000 0.304 248 V C 1.453 177.579 176.094 0.054 0.000 1.042 248 V CA -0.499 61.836 62.300 0.059 0.000 0.877 248 V CB 2.324 34.209 31.823 0.104 0.000 0.996 248 V HN 0.190 nan 8.190 nan 0.000 0.425 249 L N 1.874 123.119 121.223 0.037 0.000 2.095 249 L HA 0.133 4.472 4.340 -0.002 0.000 0.204 249 L C 0.675 177.567 176.870 0.035 0.000 1.080 249 L CA 1.156 56.014 54.840 0.031 0.000 0.759 249 L CB 0.063 42.132 42.059 0.016 0.000 0.914 249 L HN 0.636 nan 8.230 nan 0.000 0.439 250 S N -1.230 114.488 115.700 0.031 0.000 2.541 250 S HA 0.739 5.208 4.470 -0.002 0.000 0.280 250 S C -0.744 173.863 174.600 0.010 0.000 1.112 250 S CA -0.282 57.923 58.200 0.008 0.000 0.925 250 S CB 2.314 65.514 63.200 0.000 0.000 1.067 250 S HN 0.353 nan 8.310 nan 0.000 0.479 251 A N 1.917 124.707 122.820 -0.050 0.000 2.435 251 A HA -0.047 4.272 4.320 -0.002 0.000 0.686 251 A C -0.694 176.916 177.584 0.044 0.000 0.138 251 A CA -0.501 51.509 52.037 -0.045 0.000 0.025 251 A CB -1.859 17.154 19.000 0.022 0.000 3.974 251 A HN 0.947 nan 8.150 nan 0.000 0.548 252 H N 1.128 120.216 119.070 0.029 0.000 2.511 252 H HA 0.639 5.194 4.556 -0.002 0.000 0.346 252 H C 0.576 175.861 175.328 -0.071 0.000 1.128 252 H CA 0.115 56.169 56.048 0.009 0.000 1.342 252 H CB 1.294 31.062 29.762 0.011 0.000 1.470 252 H HN 0.755 nan 8.280 nan 0.000 0.546 253 S N 1.791 117.492 115.700 0.001 0.000 2.566 253 S HA 0.355 4.824 4.470 -0.002 0.000 0.298 253 S C -0.594 173.753 174.600 -0.421 0.000 1.083 253 S CA -1.040 56.901 58.200 -0.431 0.000 0.978 253 S CB 1.986 64.823 63.200 -0.606 0.000 1.073 253 S HN 0.615 nan 8.310 nan 0.000 0.491 254 E N 0.815 120.581 120.200 -0.723 0.000 2.278 254 E HA 0.318 4.667 4.350 -0.002 0.000 0.272 254 E C -1.405 175.073 176.600 -0.202 0.000 0.890 254 E CA -0.381 55.862 56.400 -0.263 0.000 0.770 254 E CB 2.018 31.654 29.700 -0.106 0.000 1.212 254 E HN 0.438 nan 8.360 nan 0.000 0.415 255 S N 2.569 118.405 115.700 0.227 0.000 2.416 255 S HA 0.290 4.759 4.470 -0.002 0.000 0.287 255 S C -0.517 174.242 174.600 0.267 0.000 1.139 255 S CA -0.491 57.958 58.200 0.415 0.000 1.058 255 S CB 0.086 63.623 63.200 0.562 0.000 0.967 255 S HN 0.280 nan 8.310 nan 0.000 0.495 256 V N 6.948 126.992 119.914 0.217 0.000 2.417 256 V HA 0.405 4.524 4.120 -0.002 0.000 0.291 256 V C -0.743 175.433 176.094 0.135 0.000 1.024 256 V CA -0.849 61.537 62.300 0.143 0.000 0.861 256 V CB 1.146 33.013 31.823 0.073 0.000 0.985 256 V HN 0.838 nan 8.190 nan 0.000 0.436 257 Y N 6.789 127.057 120.300 -0.052 0.000 2.335 257 Y HA 0.778 5.327 4.550 -0.002 0.000 0.338 257 Y C -0.178 175.643 175.900 -0.132 0.000 0.977 257 Y CA -1.001 56.969 58.100 -0.217 0.000 1.114 257 Y CB 1.380 39.666 38.460 -0.289 0.000 1.182 257 Y HN 0.691 nan 8.280 nan 0.000 0.463 258 I N 1.641 121.734 120.570 -0.795 0.000 2.957 258 I HA 0.696 4.865 4.170 -0.002 0.000 0.310 258 I C -1.350 174.252 176.117 -0.859 0.000 1.063 258 I CA -1.109 59.816 61.300 -0.625 0.000 1.033 258 I CB 2.644 40.467 38.000 -0.295 0.000 1.230 258 I HN 0.553 nan 8.210 nan 0.000 0.447 259 E N 2.509 122.446 120.200 -0.438 0.000 2.218 259 E HA 0.340 4.689 4.350 -0.002 0.000 0.263 259 E C -0.811 175.710 176.600 -0.132 0.000 0.879 259 E CA -0.775 55.469 56.400 -0.260 0.000 0.762 259 E CB 2.256 31.882 29.700 -0.123 0.000 1.166 259 E HN 0.797 nan 8.360 nan 0.000 0.415 260 T N -0.230 114.265 114.554 -0.098 0.000 2.816 260 T HA 0.241 4.590 4.350 -0.002 0.000 0.282 260 T C 0.931 175.638 174.700 0.012 0.000 0.993 260 T CA -0.641 61.448 62.100 -0.019 0.000 0.994 260 T CB 1.415 70.290 68.868 0.010 0.000 1.025 260 T HN 0.323 nan 8.240 nan 0.000 0.529 261 K N -0.305 120.127 120.400 0.053 0.000 2.305 261 K HA 0.132 4.451 4.320 -0.002 0.000 0.199 261 K C 0.806 177.447 176.600 0.068 0.000 1.047 261 K CA 0.637 56.954 56.287 0.050 0.000 0.976 261 K CB 0.225 32.754 32.500 0.049 0.000 0.765 261 K HN 0.737 nan 8.250 nan 0.000 0.474 262 E N 0.351 120.619 120.200 0.113 0.000 2.293 262 E HA 0.182 4.531 4.350 -0.002 0.000 0.270 262 E C -1.170 175.486 176.600 0.093 0.000 0.879 262 E CA -0.688 55.794 56.400 0.138 0.000 0.756 262 E CB 1.847 31.685 29.700 0.230 0.000 1.208 262 E HN -0.254 nan 8.360 nan 0.000 0.428 263 V N 2.549 122.482 119.914 0.032 0.000 2.509 263 V HA 0.226 4.345 4.120 -0.002 0.000 0.297 263 V C 0.171 176.121 176.094 -0.240 0.000 1.014 263 V CA 0.691 62.945 62.300 -0.075 0.000 1.127 263 V CB 0.484 32.282 31.823 -0.042 0.000 0.925 263 V HN 0.684 nan 8.190 nan 0.000 0.480 264 A N 8.293 130.796 122.820 -0.528 0.000 2.277 264 A HA 0.735 5.054 4.320 -0.002 0.000 0.318 264 A C -2.406 174.745 177.584 -0.722 0.000 1.339 264 A CA -1.755 49.542 52.037 -1.233 0.000 0.875 264 A CB 0.508 18.539 19.000 -1.614 0.000 1.158 264 A HN 0.673 nan 8.150 nan 0.000 0.514 265 P HA 0.032 nan 4.420 nan 0.000 0.264 265 P C 1.002 178.149 177.300 -0.254 0.000 1.193 265 P CA -0.294 62.664 63.100 -0.236 0.000 0.763 265 P CB 0.479 32.127 31.700 -0.086 0.000 0.810 266 I N 2.497 122.971 120.570 -0.160 0.000 2.361 266 I HA -0.205 3.964 4.170 -0.002 0.000 0.251 266 I C 1.599 177.679 176.117 -0.061 0.000 1.133 266 I CA 1.723 62.953 61.300 -0.118 0.000 1.413 266 I CB -1.249 36.716 38.000 -0.059 0.000 1.073 266 I HN 0.429 nan 8.210 nan 0.000 0.424 267 E N 0.858 121.041 120.200 -0.029 0.000 2.106 267 E HA -0.181 4.168 4.350 -0.002 0.000 0.192 267 E C 2.032 178.661 176.600 0.048 0.000 0.984 267 E CA 0.971 57.380 56.400 0.017 0.000 0.806 267 E CB -0.235 29.481 29.700 0.027 0.000 0.750 267 E HN 0.533 nan 8.360 nan 0.000 0.458 268 E N 0.340 120.570 120.200 0.050 0.000 2.158 268 E HA -0.082 4.267 4.350 -0.002 0.000 0.191 268 E C 2.067 178.811 176.600 0.239 0.000 0.982 268 E CA 0.789 57.300 56.400 0.185 0.000 0.823 268 E CB 0.110 30.005 29.700 0.325 0.000 0.766 268 E HN 0.074 nan 8.360 nan 0.000 0.468 269 V N 1.793 121.691 119.914 -0.026 0.000 2.307 269 V HA -0.265 3.854 4.120 -0.002 0.000 0.245 269 V C 2.154 178.303 176.094 0.092 0.000 1.045 269 V CA 1.707 64.000 62.300 -0.012 0.000 1.024 269 V CB -0.390 31.309 31.823 -0.206 0.000 0.651 269 V HN 0.175 nan 8.190 nan 0.000 0.449 270 K N 0.265 120.701 120.400 0.059 0.000 2.044 270 K HA -0.218 4.101 4.320 -0.002 0.000 0.210 270 K C 2.275 178.939 176.600 0.107 0.000 1.049 270 K CA 1.738 58.074 56.287 0.080 0.000 0.927 270 K CB -0.459 32.081 32.500 0.066 0.000 0.713 270 K HN 0.488 nan 8.250 nan 0.000 0.443 271 A N 1.141 124.033 122.820 0.120 0.000 1.930 271 A HA -0.058 4.261 4.320 -0.002 0.000 0.217 271 A C 2.307 179.979 177.584 0.146 0.000 1.175 271 A CA 1.677 53.788 52.037 0.125 0.000 0.627 271 A CB -0.528 18.545 19.000 0.121 0.000 0.815 271 A HN 0.351 nan 8.150 nan 0.000 0.443 272 A N -0.042 122.893 122.820 0.191 0.000 1.898 272 A HA -0.027 4.292 4.320 -0.002 0.000 0.216 272 A C 2.097 179.788 177.584 0.178 0.000 1.181 272 A CA 1.431 53.584 52.037 0.194 0.000 0.620 272 A CB -0.545 18.619 19.000 0.273 0.000 0.819 272 A HN 0.469 nan 8.150 nan 0.000 0.442 273 I N -0.216 120.444 120.570 0.149 0.000 2.252 273 I HA -0.255 3.914 4.170 -0.002 0.000 0.245 273 I C 2.942 179.156 176.117 0.162 0.000 1.102 273 I CA 0.981 62.357 61.300 0.128 0.000 1.385 273 I CB -0.267 37.786 38.000 0.089 0.000 1.064 273 I HN 0.349 nan 8.210 nan 0.000 0.414 274 A N 0.621 123.523 122.820 0.136 0.000 1.933 274 A HA -0.149 4.170 4.320 -0.002 0.000 0.218 274 A C 2.418 180.074 177.584 0.121 0.000 1.175 274 A CA 1.867 53.975 52.037 0.118 0.000 0.628 274 A CB -0.700 18.361 19.000 0.100 0.000 0.814 274 A HN 0.441 nan 8.150 nan 0.000 0.444 275 A N -1.963 120.940 122.820 0.138 0.000 2.169 275 A HA 0.320 4.639 4.320 -0.002 0.000 0.212 275 A C 0.649 178.320 177.584 0.146 0.000 1.153 275 A CA -0.121 51.988 52.037 0.120 0.000 0.756 275 A CB -0.375 18.691 19.000 0.110 0.000 0.813 275 A HN 0.429 nan 8.150 nan 0.000 0.471 276 F N 1.487 121.457 119.950 0.033 0.000 2.456 276 F HA 0.423 4.949 4.527 -0.002 0.000 0.358 276 F C -2.283 173.530 175.800 0.022 0.000 1.095 276 F CA -2.801 55.216 58.000 0.028 0.000 1.216 276 F CB 0.714 39.734 39.000 0.033 0.000 1.125 276 F HN -0.052 nan 8.300 nan 0.000 0.549 277 P HA 0.173 nan 4.420 nan 0.000 0.264 277 P C 0.436 177.652 177.300 -0.140 0.000 1.193 277 P CA 1.197 64.119 63.100 -0.296 0.000 0.763 277 P CB 0.496 31.968 31.700 -0.380 0.000 0.810 278 G N 1.706 110.499 108.800 -0.011 0.000 2.199 278 G HA2 -0.134 3.825 3.960 -0.002 0.000 0.254 278 G HA3 -0.134 3.825 3.960 -0.002 0.000 0.254 278 G C 0.289 175.213 174.900 0.041 0.000 0.982 278 G CA 0.044 45.175 45.100 0.052 0.000 0.632 278 G HN 0.888 nan 8.290 nan 0.000 0.529 279 A N -0.439 122.435 122.820 0.090 0.000 2.337 279 A HA 0.848 5.167 4.320 -0.002 0.000 0.329 279 A C -0.371 177.211 177.584 -0.004 0.000 1.146 279 A CA -0.233 51.838 52.037 0.057 0.000 0.800 279 A CB 2.206 21.319 19.000 0.189 0.000 1.220 279 A HN 1.143 nan 8.150 nan 0.000 0.472 280 V N 3.045 122.911 119.914 -0.080 0.000 2.483 280 V HA 0.270 4.389 4.120 -0.002 0.000 0.297 280 V C -0.553 175.609 176.094 0.114 0.000 1.027 280 V CA -0.490 61.805 62.300 -0.009 0.000 0.855 280 V CB 1.410 33.179 31.823 -0.089 0.000 0.995 280 V HN 0.835 nan 8.190 nan 0.000 0.424 281 L N 4.784 126.084 121.223 0.128 0.000 2.456 281 L HA 0.348 4.687 4.340 -0.002 0.000 0.277 281 L C 0.345 177.320 176.870 0.175 0.000 1.124 281 L CA 0.843 55.772 54.840 0.147 0.000 0.880 281 L CB 0.275 42.405 42.059 0.118 0.000 1.192 281 L HN 0.756 nan 8.230 nan 0.000 0.463 282 E N 3.728 124.055 120.200 0.210 0.000 2.546 282 E HA 0.251 4.600 4.350 -0.002 0.000 0.227 282 E C -1.401 175.299 176.600 0.167 0.000 1.009 282 E CA -0.167 56.345 56.400 0.187 0.000 0.813 282 E CB 0.345 30.182 29.700 0.228 0.000 1.269 282 E HN 0.494 nan 8.360 nan 0.000 0.432 283 D N 2.665 123.142 120.400 0.129 0.000 2.323 283 D HA 0.153 4.792 4.640 -0.002 0.000 0.242 283 D C -1.762 174.593 176.300 0.092 0.000 1.347 283 D CA -0.378 53.697 54.000 0.124 0.000 0.988 283 D CB 1.030 41.906 40.800 0.126 0.000 1.314 283 D HN 0.258 nan 8.370 nan 0.000 0.564 284 D N 3.227 123.673 120.400 0.077 0.000 2.584 284 D HA 0.018 4.657 4.640 -0.002 0.000 0.238 284 D C 1.269 177.595 176.300 0.042 0.000 1.302 284 D CA -0.423 53.619 54.000 0.071 0.000 0.884 284 D CB 0.820 41.683 40.800 0.105 0.000 1.456 284 D HN 0.105 nan 8.370 nan 0.000 0.528 285 V N 1.212 121.150 119.914 0.040 0.000 2.759 285 V HA 0.053 4.172 4.120 -0.002 0.000 0.256 285 V C 2.083 178.156 176.094 -0.035 0.000 1.080 285 V CA 1.651 63.974 62.300 0.039 0.000 1.101 285 V CB -0.670 31.187 31.823 0.057 0.000 0.698 285 V HN 0.386 nan 8.190 nan 0.000 0.477 286 A N -0.197 122.558 122.820 -0.109 0.000 2.019 286 A HA -0.152 4.167 4.320 -0.002 0.000 0.219 286 A C 1.852 179.151 177.584 -0.475 0.000 1.164 286 A CA 1.760 53.626 52.037 -0.285 0.000 0.644 286 A CB -0.731 18.052 19.000 -0.362 0.000 0.805 286 A HN 0.802 nan 8.150 nan 0.000 0.449 287 H N -1.371 117.683 119.070 -0.027 0.000 2.512 287 H HA 0.259 4.814 4.556 -0.002 0.000 0.276 287 H C -0.339 174.928 175.328 -0.102 0.000 1.126 287 H CA 0.164 56.182 56.048 -0.050 0.000 1.060 287 H CB -0.047 29.687 29.762 -0.047 0.000 1.646 287 H HN 0.654 nan 8.280 nan 0.000 0.571 288 Q N 0.755 120.529 119.800 -0.044 0.000 2.453 288 Q HA -0.149 4.190 4.340 -0.002 0.000 0.294 288 Q C -0.534 175.127 176.000 -0.565 0.000 1.295 288 Q CA 0.335 56.035 55.803 -0.172 0.000 0.853 288 Q CB -0.952 27.730 28.738 -0.094 0.000 1.193 288 Q HN 0.309 nan 8.270 nan 0.000 0.461 289 I N 1.690 122.051 120.570 -0.349 0.000 2.304 289 I HA 0.357 4.526 4.170 -0.002 0.000 0.291 289 I C 0.085 176.051 176.117 -0.252 0.000 1.018 289 I CA -0.239 60.852 61.300 -0.349 0.000 1.260 289 I CB -0.262 37.682 38.000 -0.093 0.000 1.390 289 I HN 0.129 nan 8.210 nan 0.000 0.475 290 Y N 4.862 125.193 120.300 0.051 0.000 2.638 290 Y HA 0.665 5.214 4.550 -0.002 0.000 0.335 290 Y C -3.061 172.918 175.900 0.131 0.000 1.155 290 Y CA -3.538 54.619 58.100 0.094 0.000 1.046 290 Y CB 0.187 38.665 38.460 0.031 0.000 1.303 290 Y HN 0.271 nan 8.280 nan 0.000 0.460 291 P HA 0.201 nan 4.420 nan 0.000 0.268 291 P C -1.233 176.326 177.300 0.433 0.000 1.204 291 P CA 0.098 63.412 63.100 0.356 0.000 0.768 291 P CB 0.548 32.475 31.700 0.379 0.000 0.842 292 Q N 1.225 121.137 119.800 0.187 0.000 2.347 292 Q HA 0.504 4.843 4.340 -0.002 0.000 0.271 292 Q C 0.779 176.826 176.000 0.079 0.000 1.064 292 Q CA -0.796 55.125 55.803 0.197 0.000 0.800 292 Q CB 2.266 31.087 28.738 0.138 0.000 1.304 292 Q HN 0.367 nan 8.270 nan 0.000 0.438 293 A N 3.087 125.979 122.820 0.120 0.000 1.884 293 A HA -0.238 4.081 4.320 -0.002 0.000 0.219 293 A C 1.788 179.392 177.584 0.032 0.000 1.197 293 A CA 2.350 54.431 52.037 0.073 0.000 0.637 293 A CB -0.970 18.091 19.000 0.102 0.000 0.827 293 A HN 0.884 nan 8.150 nan 0.000 0.450 294 I N -3.061 117.529 120.570 0.034 0.000 2.454 294 I HA -0.181 3.988 4.170 -0.002 0.000 0.254 294 I C 1.505 177.607 176.117 -0.025 0.000 1.156 294 I CA 2.035 63.342 61.300 0.011 0.000 1.433 294 I CB -0.539 37.473 38.000 0.020 0.000 1.082 294 I HN 0.110 nan 8.210 nan 0.000 0.432 295 N N 1.852 120.512 118.700 -0.067 0.000 2.376 295 N HA 0.075 4.814 4.740 -0.002 0.000 0.177 295 N C 1.916 177.296 175.510 -0.215 0.000 1.024 295 N CA 1.376 54.337 53.050 -0.149 0.000 0.893 295 N CB -0.027 38.330 38.487 -0.217 0.000 0.980 295 N HN 0.550 nan 8.380 nan 0.000 0.439 296 A N 0.496 123.212 122.820 -0.173 0.000 2.072 296 A HA 0.093 4.412 4.320 -0.002 0.000 0.216 296 A C 0.892 178.525 177.584 0.082 0.000 1.156 296 A CA 0.039 52.059 52.037 -0.028 0.000 0.701 296 A CB -0.142 18.923 19.000 0.107 0.000 0.816 296 A HN 0.012 nan 8.150 nan 0.000 0.458 297 V N 0.473 120.403 119.914 0.027 0.000 2.557 297 V HA 0.362 4.481 4.120 -0.002 0.000 0.301 297 V C 1.607 177.719 176.094 0.029 0.000 1.026 297 V CA 1.432 63.748 62.300 0.027 0.000 1.137 297 V CB -0.033 31.796 31.823 0.011 0.000 0.917 297 V HN 1.090 nan 8.190 nan 0.000 0.484 298 G N 3.798 112.616 108.800 0.030 0.000 2.213 298 G HA2 -0.230 3.729 3.960 -0.002 0.000 0.236 298 G HA3 -0.230 3.729 3.960 -0.002 0.000 0.236 298 G C 0.379 175.287 174.900 0.014 0.000 0.991 298 G CA 0.234 45.343 45.100 0.014 0.000 0.629 298 G HN 1.058 nan 8.290 nan 0.000 0.517 299 S N -0.664 115.073 115.700 0.061 0.000 2.565 299 S HA 0.663 5.133 4.470 -0.002 0.000 0.290 299 S C 1.403 176.004 174.600 0.001 0.000 1.150 299 S CA -0.215 58.020 58.200 0.059 0.000 1.058 299 S CB 1.259 64.600 63.200 0.234 0.000 1.032 299 S HN 0.338 nan 8.310 nan 0.000 0.510 300 R N 1.390 121.805 120.500 -0.142 0.000 2.276 300 R HA 0.110 4.449 4.340 -0.002 0.000 0.203 300 R C -0.206 176.049 176.300 -0.075 0.000 1.017 300 R CA 0.374 56.339 56.100 -0.224 0.000 1.010 300 R CB -0.037 29.818 30.300 -0.741 0.000 0.900 300 R HN 0.617 nan 8.270 nan 0.000 0.469 301 D N 0.602 120.905 120.400 -0.161 0.000 2.344 301 D HA 0.072 4.711 4.640 -0.002 0.000 0.244 301 D C -0.166 175.885 176.300 -0.415 0.000 1.134 301 D CA 0.516 54.304 54.000 -0.354 0.000 0.930 301 D CB 1.379 41.757 40.800 -0.704 0.000 1.175 301 D HN -0.146 nan 8.370 nan 0.000 0.437 302 T N 1.597 115.935 114.554 -0.360 0.000 2.758 302 T HA 0.371 4.720 4.350 -0.002 0.000 0.285 302 T C -0.247 174.257 174.700 -0.327 0.000 0.981 302 T CA -0.455 61.516 62.100 -0.216 0.000 0.965 302 T CB 0.112 68.960 68.868 -0.032 0.000 0.927 302 T HN 0.065 nan 8.240 nan 0.000 0.448 303 F N 2.344 122.326 119.950 0.054 0.000 2.420 303 F HA 0.594 5.120 4.527 -0.001 0.000 0.342 303 F C 0.140 175.982 175.800 0.070 0.000 1.113 303 F CA -0.948 57.094 58.000 0.069 0.000 1.059 303 F CB 1.211 40.256 39.000 0.074 0.000 1.128 303 F HN 0.169 nan 8.300 nan 0.000 0.475 304 V N 2.214 122.276 119.914 0.246 0.000 2.656 304 V HA 0.964 5.083 4.120 -0.002 0.000 0.307 304 V C 0.056 176.288 176.094 0.230 0.000 1.051 304 V CA -0.554 61.864 62.300 0.195 0.000 0.893 304 V CB 1.215 33.113 31.823 0.126 0.000 0.999 304 V HN 0.998 nan 8.190 nan 0.000 0.426 305 G N 2.105 111.065 108.800 0.266 0.000 2.650 305 G HA2 0.550 4.509 3.960 -0.002 0.000 0.310 305 G HA3 0.550 4.509 3.960 -0.002 0.000 0.310 305 G C -0.456 174.604 174.900 0.266 0.000 1.270 305 G CA -0.820 44.438 45.100 0.262 0.000 0.810 305 G HN 0.392 nan 8.290 nan 0.000 0.493 306 R N -1.131 119.501 120.500 0.220 0.000 3.610 306 R HA -0.165 4.174 4.340 -0.002 0.000 0.274 306 R C 0.248 176.632 176.300 0.139 0.000 1.123 306 R CA 0.539 56.725 56.100 0.144 0.000 0.747 306 R CB -2.306 28.048 30.300 0.089 0.000 1.149 306 R HN 0.540 nan 8.270 nan 0.000 0.471 307 I N 2.253 122.901 120.570 0.129 0.000 2.471 307 I HA 0.096 4.265 4.170 -0.002 0.000 0.286 307 I C 1.184 177.346 176.117 0.076 0.000 1.079 307 I CA 0.405 61.767 61.300 0.103 0.000 1.398 307 I CB 0.422 38.469 38.000 0.078 0.000 1.403 307 I HN 0.117 nan 8.210 nan 0.000 0.530 308 R N 4.372 124.923 120.500 0.086 0.000 2.634 308 R HA 0.394 4.733 4.340 -0.002 0.000 0.263 308 R C -1.414 174.946 176.300 0.101 0.000 1.060 308 R CA -1.174 54.965 56.100 0.064 0.000 0.898 308 R CB 1.120 31.445 30.300 0.041 0.000 1.253 308 R HN 0.355 nan 8.270 nan 0.000 0.461 309 K N 1.354 121.790 120.400 0.060 0.000 2.414 309 K HA -0.032 4.287 4.320 -0.002 0.000 0.272 309 K C -0.417 176.276 176.600 0.155 0.000 0.993 309 K CA 0.164 56.498 56.287 0.077 0.000 0.964 309 K CB 0.552 33.066 32.500 0.024 0.000 0.925 309 K HN 0.615 nan 8.250 nan 0.000 0.487 310 D N 2.371 122.923 120.400 0.253 0.000 2.400 310 D HA -0.043 4.596 4.640 -0.002 0.000 0.238 310 D C 0.940 177.318 176.300 0.130 0.000 1.157 310 D CA 0.139 54.329 54.000 0.316 0.000 0.889 310 D CB 0.641 41.713 40.800 0.453 0.000 1.199 310 D HN 0.462 nan 8.370 nan 0.000 0.436 311 L N 1.687 122.954 121.223 0.073 0.000 2.465 311 L HA 0.031 4.370 4.340 -0.002 0.000 0.224 311 L C 0.797 177.689 176.870 0.037 0.000 1.145 311 L CA 0.755 55.611 54.840 0.028 0.000 0.834 311 L CB -0.230 41.824 42.059 -0.008 0.000 0.944 311 L HN 0.537 nan 8.230 nan 0.000 0.451 312 D N -0.903 119.534 120.400 0.062 0.000 2.618 312 D HA 0.121 4.760 4.640 -0.002 0.000 0.278 312 D C 0.722 177.060 176.300 0.063 0.000 1.203 312 D CA 0.152 54.182 54.000 0.050 0.000 1.073 312 D CB 0.469 41.291 40.800 0.038 0.000 1.632 312 D HN 0.069 nan 8.370 nan 0.000 0.473 313 A N 2.486 125.365 122.820 0.099 0.000 2.444 313 A HA 0.131 4.450 4.320 -0.002 0.000 0.273 313 A C 1.274 178.907 177.584 0.081 0.000 1.136 313 A CA -0.016 52.084 52.037 0.105 0.000 0.799 313 A CB 0.054 19.161 19.000 0.178 0.000 1.081 313 A HN 0.260 nan 8.150 nan 0.000 0.509 314 E N 2.705 122.933 120.200 0.047 0.000 2.204 314 E HA -0.206 4.143 4.350 -0.002 0.000 0.195 314 E C 0.823 177.423 176.600 0.001 0.000 0.990 314 E CA 1.670 58.084 56.400 0.022 0.000 0.821 314 E CB -0.125 29.584 29.700 0.014 0.000 0.750 314 E HN 0.711 nan 8.360 nan 0.000 0.477 315 K N 0.763 121.163 120.400 -0.000 0.000 2.399 315 K HA 0.205 4.524 4.320 -0.002 0.000 0.204 315 K C 0.348 176.897 176.600 -0.084 0.000 1.023 315 K CA 0.095 56.356 56.287 -0.043 0.000 1.127 315 K CB 1.327 33.809 32.500 -0.030 0.000 0.856 315 K HN 0.138 nan 8.250 nan 0.000 0.514 316 G N 1.195 109.978 108.800 -0.028 0.000 2.390 316 G HA2 0.499 4.458 3.960 -0.002 0.000 0.270 316 G HA3 0.499 4.458 3.960 -0.002 0.000 0.270 316 G C -0.505 174.349 174.900 -0.076 0.000 1.211 316 G CA -0.317 44.728 45.100 -0.091 0.000 0.842 316 G HN 0.080 nan 8.290 nan 0.000 0.519 317 I N 1.122 121.527 120.570 -0.275 0.000 2.619 317 I HA 0.290 4.460 4.170 -0.002 0.000 0.292 317 I C -0.925 175.122 176.117 -0.117 0.000 1.100 317 I CA -0.957 60.290 61.300 -0.089 0.000 1.043 317 I CB 2.551 40.472 38.000 -0.132 0.000 1.239 317 I HN 0.461 nan 8.210 nan 0.000 0.420 318 H N 5.971 125.100 119.070 0.098 0.000 2.533 318 H HA 0.833 5.388 4.556 -0.002 0.000 0.343 318 H C -0.322 175.076 175.328 0.116 0.000 1.160 318 H CA -0.626 55.520 56.048 0.162 0.000 1.218 318 H CB 1.771 31.646 29.762 0.189 0.000 1.566 318 H HN 0.556 nan 8.280 nan 0.000 0.522 319 M N 0.037 119.794 119.600 0.262 0.000 2.880 319 M HA 0.387 4.866 4.480 -0.002 0.000 0.269 319 M C -1.914 174.583 176.300 0.328 0.000 1.248 319 M CA -0.942 54.500 55.300 0.237 0.000 0.821 319 M CB 3.131 35.821 32.600 0.150 0.000 1.650 319 M HN 0.631 nan 8.290 nan 0.000 0.479 320 W N 2.295 123.638 121.300 0.072 0.000 2.619 320 W HA 0.707 5.366 4.660 -0.002 0.000 0.327 320 W C -2.666 173.902 176.519 0.081 0.000 1.027 320 W CA -0.675 56.700 57.345 0.049 0.000 1.233 320 W CB 1.882 31.347 29.460 0.008 0.000 1.370 320 W HN 0.585 nan 8.180 nan 0.000 0.453 321 V N 6.654 126.379 119.914 -0.315 0.000 2.487 321 V HA 0.522 4.641 4.120 -0.002 0.000 0.298 321 V C -0.420 175.470 176.094 -0.340 0.000 1.028 321 V CA -0.758 61.423 62.300 -0.199 0.000 0.860 321 V CB 1.549 33.322 31.823 -0.084 0.000 0.991 321 V HN 0.299 nan 8.190 nan 0.000 0.427 322 V N 3.197 123.038 119.914 -0.122 0.000 2.709 322 V HA 0.824 4.943 4.120 -0.002 0.000 0.308 322 V C -0.297 175.884 176.094 0.145 0.000 1.062 322 V CA -0.241 62.032 62.300 -0.044 0.000 0.901 322 V CB 2.158 33.978 31.823 -0.005 0.000 1.003 322 V HN 0.898 nan 8.190 nan 0.000 0.425 323 S N 1.511 117.276 115.700 0.108 0.000 2.565 323 S HA 0.351 4.820 4.470 -0.002 0.000 0.269 323 S C -1.675 172.961 174.600 0.060 0.000 1.153 323 S CA -0.619 57.664 58.200 0.139 0.000 0.835 323 S CB 1.859 65.113 63.200 0.090 0.000 1.122 323 S HN 0.903 nan 8.310 nan 0.000 0.462 324 D N 2.305 122.749 120.400 0.073 0.000 2.363 324 D HA 0.066 4.705 4.640 -0.002 0.000 0.263 324 D C 1.357 177.625 176.300 -0.053 0.000 1.258 324 D CA 0.013 54.017 54.000 0.007 0.000 0.907 324 D CB 0.484 41.310 40.800 0.044 0.000 1.107 324 D HN 0.651 nan 8.370 nan 0.000 0.495 325 N N 4.447 123.022 118.700 -0.208 0.000 2.453 325 N HA -0.158 4.581 4.740 -0.002 0.000 0.183 325 N C 1.616 177.067 175.510 -0.097 0.000 1.041 325 N CA 0.510 53.392 53.050 -0.281 0.000 0.900 325 N CB -0.082 37.915 38.487 -0.817 0.000 0.961 325 N HN 0.492 nan 8.380 nan 0.000 0.443 326 L N -0.276 120.916 121.223 -0.051 0.000 2.446 326 L HA 0.171 4.510 4.340 -0.002 0.000 0.219 326 L C 1.945 178.847 176.870 0.054 0.000 1.116 326 L CA 0.246 55.090 54.840 0.007 0.000 0.844 326 L CB -0.066 41.997 42.059 0.007 0.000 0.970 326 L HN 0.078 nan 8.230 nan 0.000 0.457 327 L N -0.833 120.434 121.223 0.074 0.000 2.814 327 L HA 0.081 4.420 4.340 -0.002 0.000 0.182 327 L C 2.240 179.256 176.870 0.243 0.000 1.386 327 L CA 0.023 54.958 54.840 0.157 0.000 1.190 327 L CB -0.510 41.615 42.059 0.110 0.000 1.399 327 L HN -0.103 nan 8.230 nan 0.000 0.685 328 K N 1.138 121.696 120.400 0.263 0.000 2.152 328 K HA -0.111 4.208 4.320 -0.002 0.000 0.206 328 K C 1.653 178.324 176.600 0.119 0.000 1.048 328 K CA 1.560 58.011 56.287 0.274 0.000 0.933 328 K CB -0.856 31.789 32.500 0.242 0.000 0.721 328 K HN 0.422 nan 8.250 nan 0.000 0.447 329 G N -1.644 107.204 108.800 0.081 0.000 2.598 329 G HA2 0.152 4.112 3.960 -0.002 0.000 0.215 329 G HA3 0.152 4.112 3.960 -0.002 0.000 0.215 329 G C 0.819 175.749 174.900 0.049 0.000 1.131 329 G CA 0.888 46.019 45.100 0.050 0.000 0.785 329 G HN 0.508 nan 8.290 nan 0.000 0.539 330 A N -0.596 122.258 122.820 0.057 0.000 1.508 330 A HA 0.698 5.017 4.320 -0.002 0.000 0.143 330 A C 2.100 179.720 177.584 0.060 0.000 1.532 330 A CA 1.133 53.200 52.037 0.050 0.000 2.572 330 A CB -1.029 18.001 19.000 0.051 0.000 2.693 330 A HN 0.724 nan 8.150 nan 0.000 1.315 331 A N -0.888 121.986 122.820 0.090 0.000 1.908 331 A HA -0.137 4.182 4.320 -0.002 0.000 0.218 331 A C 2.105 179.789 177.584 0.167 0.000 1.181 331 A CA 1.845 53.948 52.037 0.110 0.000 0.627 331 A CB -1.109 17.959 19.000 0.114 0.000 0.818 331 A HN 1.001 nan 8.150 nan 0.000 0.445 332 W N 0.901 122.211 121.300 0.017 0.000 2.381 332 W HA -0.163 4.496 4.660 -0.001 0.000 0.301 332 W C 2.009 178.536 176.519 0.014 0.000 1.205 332 W CA 1.406 58.761 57.345 0.016 0.000 1.285 332 W CB -0.296 29.170 29.460 0.010 0.000 1.133 332 W HN 0.529 nan 8.180 nan 0.000 0.521 333 N N 0.391 118.934 118.700 -0.261 0.000 2.104 333 N HA -0.181 4.558 4.740 -0.002 0.000 0.190 333 N C 1.763 177.079 175.510 -0.324 0.000 1.024 333 N CA 2.071 54.888 53.050 -0.388 0.000 0.853 333 N CB -0.403 37.984 38.487 -0.166 0.000 1.008 333 N HN 0.024 nan 8.380 nan 0.000 0.424 334 S N 0.130 115.732 115.700 -0.164 0.000 2.356 334 S HA -0.072 4.397 4.470 -0.002 0.000 0.223 334 S C 2.105 176.628 174.600 -0.129 0.000 1.032 334 S CA 0.899 59.034 58.200 -0.108 0.000 1.005 334 S CB -0.207 62.980 63.200 -0.021 0.000 0.867 334 S HN 0.179 nan 8.310 nan 0.000 0.449 335 V N 1.650 121.500 119.914 -0.106 0.000 2.427 335 V HA -0.178 3.941 4.120 -0.002 0.000 0.248 335 V C 2.504 178.466 176.094 -0.221 0.000 1.051 335 V CA 1.679 63.947 62.300 -0.054 0.000 1.048 335 V CB -0.638 31.275 31.823 0.150 0.000 0.666 335 V HN 0.484 nan 8.190 nan 0.000 0.456 336 Q N -0.340 119.087 119.800 -0.621 0.000 2.124 336 Q HA -0.194 4.145 4.340 -0.002 0.000 0.202 336 Q C 2.242 178.029 176.000 -0.355 0.000 0.977 336 Q CA 1.815 57.169 55.803 -0.749 0.000 0.850 336 Q CB -0.146 27.796 28.738 -1.326 0.000 0.901 336 Q HN 0.632 nan 8.270 nan 0.000 0.429 337 I N 0.385 120.781 120.570 -0.291 0.000 2.226 337 I HA -0.293 3.876 4.170 -0.002 0.000 0.245 337 I C 2.398 178.436 176.117 -0.132 0.000 1.100 337 I CA 1.051 62.241 61.300 -0.183 0.000 1.374 337 I CB -0.381 37.523 38.000 -0.161 0.000 1.057 337 I HN 0.250 nan 8.210 nan 0.000 0.413 338 A N 0.312 123.059 122.820 -0.121 0.000 1.902 338 A HA -0.243 4.076 4.320 -0.002 0.000 0.217 338 A C 2.210 179.773 177.584 -0.035 0.000 1.181 338 A CA 1.782 53.764 52.037 -0.090 0.000 0.623 338 A CB -0.617 18.340 19.000 -0.073 0.000 0.818 338 A HN 0.451 nan 8.150 nan 0.000 0.443 339 E N -0.972 119.218 120.200 -0.017 0.000 2.110 339 E HA -0.126 4.223 4.350 -0.002 0.000 0.193 339 E C 1.987 178.638 176.600 0.085 0.000 0.988 339 E CA 1.588 58.025 56.400 0.062 0.000 0.804 339 E CB -0.229 29.510 29.700 0.065 0.000 0.745 339 E HN 0.628 nan 8.360 nan 0.000 0.458 340 T N 1.242 115.797 114.554 0.002 0.000 2.896 340 T HA -0.026 4.323 4.350 -0.002 0.000 0.263 340 T C 1.964 176.671 174.700 0.011 0.000 1.050 340 T CA 0.422 62.521 62.100 -0.001 0.000 1.140 340 T CB -0.075 68.762 68.868 -0.052 0.000 0.877 340 T HN 0.057 nan 8.240 nan 0.000 0.457 341 L N 0.620 121.840 121.223 -0.004 0.000 2.012 341 L HA -0.188 4.151 4.340 -0.002 0.000 0.210 341 L C 2.721 179.621 176.870 0.051 0.000 1.073 341 L CA 1.624 56.467 54.840 0.005 0.000 0.748 341 L CB -0.657 41.365 42.059 -0.062 0.000 0.891 341 L HN 0.439 nan 8.230 nan 0.000 0.431 342 H N 0.215 119.289 119.070 0.007 0.000 2.357 342 H HA -0.213 4.342 4.556 -0.001 0.000 0.301 342 H C 2.107 177.489 175.328 0.090 0.000 1.082 342 H CA 1.926 58.031 56.048 0.095 0.000 1.342 342 H CB 0.197 30.061 29.762 0.170 0.000 1.389 342 H HN 0.432 nan 8.280 nan 0.000 0.511 343 E N 0.636 120.839 120.200 0.005 0.000 2.118 343 E HA -0.178 4.171 4.350 -0.002 0.000 0.195 343 E C 1.869 178.422 176.600 -0.079 0.000 0.992 343 E CA 1.040 57.419 56.400 -0.036 0.000 0.804 343 E CB 0.082 29.809 29.700 0.045 0.000 0.741 343 E HN 0.474 nan 8.360 nan 0.000 0.458 344 R N -1.266 119.207 120.500 -0.045 0.000 2.334 344 R HA 0.141 4.481 4.340 -0.002 0.000 0.216 344 R C 0.794 177.076 176.300 -0.029 0.000 0.905 344 R CA 0.463 56.547 56.100 -0.026 0.000 1.064 344 R CB 0.831 31.132 30.300 0.002 0.000 1.046 344 R HN 0.254 nan 8.270 nan 0.000 0.508 345 G N 1.434 110.200 108.800 -0.056 0.000 2.212 345 G HA2 -0.233 3.726 3.960 -0.002 0.000 0.255 345 G HA3 -0.233 3.726 3.960 -0.002 0.000 0.255 345 G C 0.316 175.232 174.900 0.026 0.000 1.062 345 G CA -0.153 44.929 45.100 -0.030 0.000 0.815 345 G HN 0.306 nan 8.290 nan 0.000 0.497 346 L N -0.576 120.682 121.223 0.059 0.000 2.766 346 L HA 0.234 4.573 4.340 -0.002 0.000 0.242 346 L C 0.951 177.932 176.870 0.186 0.000 1.136 346 L CA -0.207 54.709 54.840 0.127 0.000 0.933 346 L CB 0.839 43.000 42.059 0.170 0.000 1.241 346 L HN 0.118 nan 8.230 nan 0.000 0.522 347 V N 3.299 123.277 119.914 0.106 0.000 2.352 347 V HA 0.216 4.335 4.120 -0.002 0.000 0.253 347 V C 0.286 176.448 176.094 0.113 0.000 1.083 347 V CA -0.058 62.274 62.300 0.053 0.000 0.993 347 V CB -0.276 31.492 31.823 -0.092 0.000 1.111 347 V HN 0.445 nan 8.190 nan 0.000 0.490 348 R N 5.072 125.645 120.500 0.122 0.000 2.643 348 R HA 0.597 4.936 4.340 -0.002 0.000 0.269 348 R C -3.341 173.021 176.300 0.105 0.000 1.037 348 R CA -1.810 54.355 56.100 0.107 0.000 0.894 348 R CB 1.992 32.341 30.300 0.081 0.000 1.238 348 R HN 0.307 nan 8.270 nan 0.000 0.459 349 P HA 0.084 nan 4.420 nan 0.000 0.269 349 P C -0.626 176.709 177.300 0.058 0.000 1.209 349 P CA -0.040 63.100 63.100 0.066 0.000 0.776 349 P CB 0.725 32.457 31.700 0.054 0.000 0.876 350 T N 2.099 116.688 114.554 0.059 0.000 2.743 350 T HA 0.342 4.691 4.350 -0.002 0.000 0.293 350 T C 1.507 176.217 174.700 0.015 0.000 0.945 350 T CA -0.051 62.072 62.100 0.038 0.000 1.030 350 T CB 1.252 70.159 68.868 0.065 0.000 0.912 350 T HN 0.401 nan 8.240 nan 0.000 0.483 351 A N 3.275 126.094 122.820 -0.003 0.000 1.858 351 A HA -0.030 4.289 4.320 -0.002 0.000 0.216 351 A C 1.068 178.640 177.584 -0.018 0.000 1.190 351 A CA 0.970 53.002 52.037 -0.008 0.000 0.617 351 A CB -0.236 18.755 19.000 -0.015 0.000 0.827 351 A HN 0.790 nan 8.150 nan 0.000 0.443 352 E N 0.000 120.178 120.200 -0.036 0.000 2.115 352 E HA 0.417 4.766 4.350 -0.002 0.000 0.282 352 E C -1.064 175.487 176.600 -0.081 0.000 0.987 352 E CA -0.732 55.634 56.400 -0.057 0.000 0.797 352 E CB 0.599 30.256 29.700 -0.071 0.000 1.086 352 E HN 0.255 nan 8.360 nan 0.000 0.397 353 L N 5.303 126.480 121.223 -0.076 0.000 2.361 353 L HA 0.188 4.527 4.340 -0.002 0.000 0.278 353 L C 0.209 176.957 176.870 -0.204 0.000 1.113 353 L CA 0.658 55.440 54.840 -0.097 0.000 0.849 353 L CB 0.562 42.591 42.059 -0.050 0.000 1.155 353 L HN 0.637 nan 8.230 nan 0.000 0.452 354 K N 4.709 124.844 120.400 -0.442 0.000 2.374 354 K HA 0.245 4.564 4.320 -0.002 0.000 0.202 354 K C -0.902 175.255 176.600 -0.739 0.000 1.040 354 K CA 0.015 55.927 56.287 -0.625 0.000 1.085 354 K CB 0.309 32.345 32.500 -0.773 0.000 0.873 354 K HN 0.401 nan 8.250 nan 0.000 0.539 355 F N 1.332 121.252 119.950 -0.050 0.000 2.495 355 F HA 0.278 4.805 4.527 -0.001 0.000 0.327 355 F C 0.416 176.192 175.800 -0.040 0.000 1.103 355 F CA -1.212 56.778 58.000 -0.015 0.000 0.949 355 F CB 1.289 40.267 39.000 -0.037 0.000 1.142 355 F HN -0.157 nan 8.300 nan 0.000 0.457 356 E N 3.328 123.621 120.200 0.156 0.000 2.360 356 E HA 0.260 4.609 4.350 -0.002 0.000 0.269 356 E C -0.587 176.009 176.600 -0.006 0.000 1.022 356 E CA -0.282 56.148 56.400 0.051 0.000 0.887 356 E CB 0.788 30.523 29.700 0.058 0.000 0.990 356 E HN 0.584 nan 8.360 nan 0.000 0.426 357 L N 0.000 121.159 121.223 -0.106 0.000 2.949 357 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 357 L CA 0.000 54.678 54.840 -0.269 0.000 0.813 357 L CB 0.000 41.817 42.059 -0.403 0.000 0.961 357 L HN 0.000 nan 8.230 nan 0.000 0.502